Mrv1652306031606362D          

 33 35  0  0  0  0            999 V2000
   -0.4377    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    4.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    4.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    4.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    4.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    5.3387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    2.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    1.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    5.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 15  1  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
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 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
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 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 31  5  1  0  0  0  0
 31 18  1  0  0  0  0
 32 14  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043106

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H26ClNO6/c1-15-19(13-22(28)32-14-23(29)33-25(2,3)4)20-12-18(31-5)10-11-21(20)27(15)24(30)16-6-8-17(26)9-7-16/h6-12H,13-14H2,1-5H3

> <INCHI_KEY>
FPYWWHOBBPHPFR-UHFFFAOYSA-N

> <FORMULA>
C25H26ClNO6

> <MOLECULAR_WEIGHT>
471.93

> <EXACT_MASS>
471.1448653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25729799306855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butoxy)-2-oxoethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.353405447666667

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.265763745914262

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
124.23899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(tert-butoxy)-2-oxoethyl [1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2-(1,1-dimethylethoxy)-2-oxoethyl ester

> <CAS>
75302-98-6

$$$$