3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid

C17H14ClNO2S — CID 71625032

IUPAC3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C(=O)O)n2C
InChIInChI=1S/C17H14ClNO2S/c1-10-3-8-14-13(9-10)16(15(17(20)21)19(14)2)22-12-6-4-11(18)5-7-12/h3-9H,1-2H3,(H,20,21)
InChIKeyTUNDQMFEBZBKEK-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.99
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid

3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid (PubChem CID 71625032) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid
PubChem CID71625032
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C(=O)O)n2C
InChIInChI=1S/C17H14ClNO2S/c1-10-3-8-14-13(9-10)16(15(17(20)21)19(14)2)22-12-6-4-11(18)5-7-12/h3-9H,1-2H3,(H,20,21)
InChIKeyTUNDQMFEBZBKEK-UHFFFAOYSA-N
XLogP4.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
1-(3-hydroxy-1,5-dimethylindol-2-yl)ethanone
CID 12511328
3-(4-chlorophenyl)sulfanyl-4-(4-methylphenyl)sulfanylcyclobut-3-ene-1,2-dione
CID 118406601
5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanylindole-2-carboxamide
CID 146173983
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
1,3-dichloro-2-(4-chlorophenyl)sulfanyl-5-methylbenzene
CID 20641469
N-[2-(4-chlorophenyl)ethyl]-1,5-dimethyl-3-(2-oxopyrrolidin-1-yl)indole-2-carboxamide
CID 46277095
4-(3-chloro-6-methylcarbazol-9-yl)butanoic acid
CID 118697828
2-[3-(4-chlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]acetamide
CID 90480445
11-(4-chlorophenyl)sulfanyl-2-fluoro-5-methylindolo[3,2-b]quinoline;hydrochloride
CID 67596700
2-(4-chlorophenyl)sulfanyl-4-methylphenol
CID 21411344
1-(2-chloro-1,5-dimethylindol-3-yl)ethanol
CID 82268441

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid (CID 71625032) is 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid is Cc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C(=O)O)n2C.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid?
The InChIKey is TUNDQMFEBZBKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10-3-8-14-13(9-10)16(15(17(20)21)19(14)2)22-12-6-4-11(18)5-7-12/h3-9H,1-2H3,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid?
3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid has a molecular weight of 331.82 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1,5-dimethylindole-2-carboxylic acid is sourced from PubChem (CID 71625032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).