3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid

C26H25NO2 — CID 59317813

IUPAC3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCc1c(CCc2ccccc2)c2cc(CCC(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C26H25NO2/c1-19-23(15-12-20-8-4-2-5-9-20)24-18-21(14-17-26(28)29)13-16-25(24)27(19)22-10-6-3-7-11-22/h2-11,13,16,18H,12,14-15,17H2,1H3,(H,28,29)
InChIKeyJIWXCLUBBBKRLB-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.74
Rot. Bonds7

About 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid

3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 59317813) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID59317813
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESCc1c(CCc2ccccc2)c2cc(CCC(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C26H25NO2/c1-19-23(15-12-20-8-4-2-5-9-20)24-18-21(14-17-26(28)29)13-16-25(24)27(19)22-10-6-3-7-11-22/h2-11,13,16,18H,12,14-15,17H2,1H3,(H,28,29)
InChIKeyJIWXCLUBBBKRLB-UHFFFAOYSA-N
XLogP5.74
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Carbazole Butanoic Acid
CID 448769
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
3-(2-Phenyl-1H-indol-1-yl)propanoic acid
CID 803793
3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid
CID 119553
5-Carbazol-9-yl-pentanoic acid
CID 28971834
3-(5-Cyclopropyl-2,3-Diphenyl-1h-Indol-1-Yl)propanoic Acid
CID 72695132
3-[2-(2,5-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738582
Delmetacin
CID 27860
3-(4-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}phenyl)propanoic acid
CID 25190808
3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164616580
3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164617551
3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164619456

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 59317813) is 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid is Cc1c(CCc2ccccc2)c2cc(CCC(=O)O)ccc2n1-c1ccccc1.
What is the InChIKey of 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is JIWXCLUBBBKRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-19-23(15-12-20-8-4-2-5-9-20)24-18-21(14-17-26(28)29)13-16-25(24)27(19)22-10-6-3-7-11-22/h2-11,13,16,18H,12,14-15,17H2,1H3,(H,28,29).
What are the key properties of 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 383.49 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).