4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid

C31H27NO4S — CID 11540746

IUPAC4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO4S/c1-22-27(20-21-37(35,36)26-18-16-25(17-19-26)31(33)34)28-14-8-9-15-29(28)32(22)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,30H,20-21H2,1H3,(H,33,34)
InChIKeyNJXMEJHJYJGTPI-UHFFFAOYSA-N
MW509.63 g/mol
LogP6.30
Rot. Bonds8

About 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid

4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (PubChem CID 11540746) has the molecular formula C31H27NO4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
PubChem CID11540746
Molecular FormulaC31H27NO4S
Molecular Weight509.63 g/mol
Exact Mass509.17
IUPAC Name4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27NO4S/c1-22-27(20-21-37(35,36)26-18-16-25(17-19-26)31(33)34)28-14-8-9-15-29(28)32(22)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,30H,20-21H2,1H3,(H,33,34)
InChIKeyNJXMEJHJYJGTPI-UHFFFAOYSA-N
XLogP6.30
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic 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 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (CID 11540746) is 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The InChIKey is NJXMEJHJYJGTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4S/c1-22-27(20-21-37(35,36)26-18-16-25(17-19-26)31(33)34)28-14-8-9-15-29(28)32(22)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,30H,20-21H2,1H3,(H,33,34).
What are the key properties of 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid has a molecular weight of 509.63 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 11540746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).