4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

C25H27NO3 — CID 2737685

IUPAC4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
SMILESCn1cc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H27NO3/c1-26-16-22(20-9-5-6-10-23(20)26)21(25(28)29)15-24(27)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,28,29)
InChIKeyDMSMXAUCEQPFBK-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.67
Rot. Bonds6

About 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid

4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid (PubChem CID 2737685) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
PubChem CID2737685
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
SMILESCn1cc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H27NO3/c1-26-16-22(20-9-5-6-10-23(20)26)21(25(28)29)15-24(27)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,28,29)
InChIKeyDMSMXAUCEQPFBK-UHFFFAOYSA-N
XLogP5.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic 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-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid (CID 2737685) is 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid is Cn1cc(C(CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)c2ccccc21.
What is the InChIKey of 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
The InChIKey is DMSMXAUCEQPFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-26-16-22(20-9-5-6-10-23(20)26)21(25(28)29)15-24(27)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,28,29).
What are the key properties of 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid?
4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 2737685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).