3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid

C18H17NO2 — CID 98035044

IUPAC3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(-c3ccccc3)cc2c1CCC(=O)O
InChIInChI=1S/C18H17NO2/c1-12-15(8-10-18(20)21)16-11-14(7-9-17(16)19-12)13-5-3-2-4-6-13/h2-7,9,11,19H,8,10H2,1H3,(H,20,21)
InChIKeyVMNIXSXOZLLBJL-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.16
Rot. Bonds4

About 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid

3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid (PubChem CID 98035044) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
PubChem CID98035044
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccc(-c3ccccc3)cc2c1CCC(=O)O
InChIInChI=1S/C18H17NO2/c1-12-15(8-10-18(20)21)16-11-14(7-9-17(16)19-12)13-5-3-2-4-6-13/h2-7,9,11,19H,8,10H2,1H3,(H,20,21)
InChIKeyVMNIXSXOZLLBJL-UHFFFAOYSA-N
XLogP4.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-5-phenyl-1H-indol-3-yl)propanenitrile
CID 82500592
3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984659
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
3-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82501837
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
benzene;ethane;3-(4-methylphenyl)-6-phenyl-9H-carbazole
CID 143905034
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
3-(4-phenyl-2-pyridinyl)propanoic acid
CID 115003999
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid (CID 98035044) is 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2ccc(-c3ccccc3)cc2c1CCC(=O)O.
What is the InChIKey of 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid?
The InChIKey is VMNIXSXOZLLBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-15(8-10-18(20)21)16-11-14(7-9-17(16)19-12)13-5-3-2-4-6-13/h2-7,9,11,19H,8,10H2,1H3,(H,20,21).
What are the key properties of 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid?
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 98035044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).