2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid

C18H13ClN2O4S — CID 11338250

IUPAC2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C#N)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-11-15(9-18(22)23)16-8-12(10-20)2-7-17(16)21(11)26(24,25)14-5-3-13(19)4-6-14/h2-8H,9H2,1H3,(H,22,23)
InChIKeyOXUMLKRFKRQTQA-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.34
Rot. Bonds4

About 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid

2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid (PubChem CID 11338250) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid
PubChem CID11338250
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C#N)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-11-15(9-18(22)23)16-8-12(10-20)2-7-17(16)21(11)26(24,25)14-5-3-13(19)4-6-14/h2-8H,9H2,1H3,(H,22,23)
InChIKeyOXUMLKRFKRQTQA-UHFFFAOYSA-N
XLogP3.34
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid (CID 11338250) is 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(C#N)ccc2n1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid?
The InChIKey is OXUMLKRFKRQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-11-15(9-18(22)23)16-8-12(10-20)2-7-17(16)21(11)26(24,25)14-5-3-13(19)4-6-14/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid?
2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid has a molecular weight of 388.83 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11338250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).