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136668-50-3 | 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-1-oxobutyl)-α,α-dimethyl-5-(2-quinolinylmethoxy)-
CAS No: 136668-50-3 Catalog No: AG001277 MDL No:
Product Description
Catalog Number:
AG001277
Chemical Name:
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-1-oxobutyl)-α,α-dimethyl-5-(2-quinolinylmethoxy)-
CAS Number:
136668-50-3
Molecular Formula:
C36H37ClN2O4
Molecular Weight:
597.1430
IUPAC Name:
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
InChI:
InChI=1S/C36H37ClN2O4/c1-35(2,3)20-32(40)33-28-18-27(43-22-26-15-12-24-8-6-7-9-29(24)38-26)16-17-30(28)39(21-23-10-13-25(37)14-11-23)31(33)19-36(4,5)34(41)42/h6-18H,19-22H2,1-5H3,(H,41,42)
InChI Key:
IUHIISLXVJPCRU-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1ccc2c(n1)cccc2)C(=O)CC(C)(C)C
Properties
Complexity:
957
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
596.244g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
597.152g/mol
Monoisotopic Mass:
596.244g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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