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148693-71-4 | 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-hydroxy-α,α-dimethyl-
CAS No: 148693-71-4 Catalog No: AG001L4J MDL No:
Product Description
Catalog Number:
AG001L4J
Chemical Name:
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-hydroxy-α,α-dimethyl-
CAS Number:
148693-71-4
Molecular Formula:
C24H28ClNO3S
Molecular Weight:
446.0020
IUPAC Name:
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid
InChI:
InChI=1S/C24H28ClNO3S/c1-23(2,3)30-21-18-12-17(27)10-11-19(18)26(14-15-6-8-16(25)9-7-15)20(21)13-24(4,5)22(28)29/h6-12,27H,13-14H2,1-5H3,(H,28,29)
InChI Key:
YVLUPFOULPNCAF-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)O)SC(C)(C)C
Properties
Complexity:
600
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.148g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
446.002g/mol
Monoisotopic Mass:
445.148g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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