4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid

C25H27NO3 — CID 129225134

IUPAC4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc2[nH]cc(C(CC(=O)c3ccc(C4CCCCC4)cc3)C(=O)O)c2c1
InChIInChI=1S/C25H27NO3/c1-16-7-12-23-20(13-16)22(15-26-23)21(25(28)29)14-24(27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h7-13,15,17,21,26H,2-6,14H2,1H3,(H,28,29)
InChIKeyXVKDHPIEWBOCRJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.97
Rot. Bonds6

About 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid

4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 129225134) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID129225134
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc2[nH]cc(C(CC(=O)c3ccc(C4CCCCC4)cc3)C(=O)O)c2c1
InChIInChI=1S/C25H27NO3/c1-16-7-12-23-20(13-16)22(15-26-23)21(25(28)29)14-24(27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h7-13,15,17,21,26H,2-6,14H2,1H3,(H,28,29)
InChIKeyXVKDHPIEWBOCRJ-UHFFFAOYSA-N
XLogP5.97
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
CID 147786619
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
cyclobutyl-(5-methyl-1H-indol-3-yl)methanamine
CID 82277713
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
2-[cyclohexyl(methyl)amino]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 2013269
(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoic acid
CID 683165
2-(5-amino-1H-indol-3-yl)butanoic acid
CID 57352783
3-(5-methyl-1H-indol-3-yl)hexanoic acid
CID 142468464
1-(5-cyclohexyl-1H-indol-3-yl)ethyl formate
CID 174951490
4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)-4-[4-(triaminomethyl)phenyl]butanoic acid
CID 129225198

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid (CID 129225134) is 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid is Cc1ccc2[nH]cc(C(CC(=O)c3ccc(C4CCCCC4)cc3)C(=O)O)c2c1.
What is the InChIKey of 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is XVKDHPIEWBOCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-16-7-12-23-20(13-16)22(15-26-23)21(25(28)29)14-24(27)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h7-13,15,17,21,26H,2-6,14H2,1H3,(H,28,29).
What are the key properties of 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 129225134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).