2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid

C19H18N2O3 — CID 118985862

IUPAC2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESCn1ccc2cc(C(=O)NC(Cc3ccccc3)C(=O)O)ccc21
InChIInChI=1S/C19H18N2O3/c1-21-10-9-14-12-15(7-8-17(14)21)18(22)20-16(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyLEHFGVYQOHNISM-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.60
Rot. Bonds5

About 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid

2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 118985862) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID118985862
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESCn1ccc2cc(C(=O)NC(Cc3ccccc3)C(=O)O)ccc21
InChIInChI=1S/C19H18N2O3/c1-21-10-9-14-12-15(7-8-17(14)21)18(22)20-16(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyLEHFGVYQOHNISM-UHFFFAOYSA-N
XLogP2.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(1-methylindole-6-carbonyl)amino]pentanoic acid
CID 110210359
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propanoic acid
CID 46884012
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
methyl 2-[(1-methylindole-5-carbonyl)amino]propanoate
CID 75607601
2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677437
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
(2R)-2-[(1-cyclopentyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 119366962
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid (CID 118985862) is 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid is Cn1ccc2cc(C(=O)NC(Cc3ccccc3)C(=O)O)ccc21.
What is the InChIKey of 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is LEHFGVYQOHNISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-21-10-9-14-12-15(7-8-17(14)21)18(22)20-16(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid?
2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118985862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).