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136694-15-0 | 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-methoxy-α,α-dimethyl-, methyl ester
CAS No: 136694-15-0 Catalog No: AG00128O MDL No:
Product Description
Catalog Number:
AG00128O
Chemical Name:
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-methoxy-α,α-dimethyl-, methyl ester
CAS Number:
136694-15-0
Molecular Formula:
C26H32ClNO3S
Molecular Weight:
474.0552
IUPAC Name:
methyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoate
InChI:
InChI=1S/C26H32ClNO3S/c1-25(2,3)32-23-20-14-19(30-6)12-13-21(20)28(16-17-8-10-18(27)11-9-17)22(23)15-26(4,5)24(29)31-7/h8-14H,15-16H2,1-7H3
InChI Key:
BCXZYYVYZJHQBR-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)c(SC(C)(C)C)c(n2Cc1ccc(cc1)Cl)CC(C(=O)OC)(C)C
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
473.179g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
474.056g/mol
Monoisotopic Mass:
473.179g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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