4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid

C31H26ClNO3 — CID 11670484

IUPAC4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-17-14-25(32)20-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyRPHGINIBBGSYQV-UHFFFAOYSA-N
MW496.01 g/mol
LogP7.56
Rot. Bonds8

About 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid

4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid (PubChem CID 11670484) has the molecular formula C31H26ClNO3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
PubChem CID11670484
Molecular FormulaC31H26ClNO3
Molecular Weight496.01 g/mol
Exact Mass495.16
IUPAC Name4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
SMILESCc1c(CCOc2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-17-14-25(32)20-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyRPHGINIBBGSYQV-UHFFFAOYSA-N
XLogP7.56
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]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-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid (CID 11670484) is 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid is Cc1c(CCOc2ccc(C(=O)O)cc2)c2ccc(Cl)cc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
The InChIKey is RPHGINIBBGSYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-17-14-25(32)20-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35).
What are the key properties of 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid?
4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid has a molecular weight of 496.01 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid is sourced from PubChem (CID 11670484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).