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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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).