4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid

C24H16N2O3 — CID 58437242

IUPAC4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H16N2O3/c1-15(27)16-2-4-17(5-3-16)19-8-11-23-22(12-19)20(13-25)14-26(23)21-9-6-18(7-10-21)24(28)29/h2-12,14H,1H3,(H,28,29)
InChIKeyCOQZDVXRILFCQZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.07
Rot. Bonds4

About 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid

4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid (PubChem CID 58437242) has the molecular formula C24H16N2O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid
PubChem CID58437242
Molecular FormulaC24H16N2O3
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Name4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H16N2O3/c1-15(27)16-2-4-17(5-3-16)19-8-11-23-22(12-19)20(13-25)14-26(23)21-9-6-18(7-10-21)24(28)29/h2-12,14H,1H3,(H,28,29)
InChIKeyCOQZDVXRILFCQZ-UHFFFAOYSA-N
XLogP5.07
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]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-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid (CID 58437242) is 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid is CC(=O)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid?
The InChIKey is COQZDVXRILFCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3/c1-15(27)16-2-4-17(5-3-16)19-8-11-23-22(12-19)20(13-25)14-26(23)21-9-6-18(7-10-21)24(28)29/h2-12,14H,1H3,(H,28,29).
What are the key properties of 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid?
4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-acetylphenyl)-3-cyanoindol-1-yl]benzoic acid is sourced from PubChem (CID 58437242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).