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136694-16-1 | 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-methoxy-α,α-dimethyl-
CAS No: 136694-16-1 Catalog No: AG00128N MDL No:
Product Description
Catalog Number:
AG00128N
Chemical Name:
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-methoxy-α,α-dimethyl-
CAS Number:
136694-16-1
Molecular Formula:
C25H30ClNO3S
Molecular Weight:
460.0286
IUPAC Name:
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoic acid
InChI:
InChI=1S/C25H30ClNO3S/c1-24(2,3)31-22-19-13-18(30-6)11-12-20(19)27(15-16-7-9-17(26)10-8-16)21(22)14-25(4,5)23(28)29/h7-13H,14-15H2,1-6H3,(H,28,29)
InChI Key:
OLDKOJKNNDXDSQ-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)c(SC(C)(C)C)c(n2Cc1ccc(cc1)Cl)CC(C(=O)O)(C)C
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.163g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
460.029g/mol
Monoisotopic Mass:
459.163g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
76.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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