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136694-18-3 | 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-α,α-dimethyl-5-(2-quinolinylmethoxy)-, methyl ester
CAS No: 136694-18-3 Catalog No: AG00128L MDL No:
Product Description
Catalog Number:
AG00128L
Chemical Name:
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-α,α-dimethyl-5-(2-quinolinylmethoxy)-, methyl ester
CAS Number:
136694-18-3
Molecular Formula:
C35H37ClN2O3S
Molecular Weight:
601.1979
IUPAC Name:
methyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
InChI:
InChI=1S/C35H37ClN2O3S/c1-34(2,3)42-32-28-19-27(41-22-26-16-13-24-9-7-8-10-29(24)37-26)17-18-30(28)38(21-23-11-14-25(36)15-12-23)31(32)20-35(4,5)33(39)40-6/h7-19H,20-22H2,1-6H3
InChI Key:
VFRXMMIRFNYCEH-UHFFFAOYSA-N
SMILES:
COC(=O)C(Cc1c(SC(C)(C)C)c2c(n1Cc1ccc(cc1)Cl)ccc(c2)OCc1ccc2c(n1)cccc2)(C)C
Properties
Complexity:
888
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
600.221g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
601.202g/mol
Monoisotopic Mass:
600.221g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.5
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