3-(1H-indol-2-ylformamido)propanoic acid

• ChemBase ID: 59886
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C12H12N2O3/c15-11(16)5-6-13-12(17)10-7-8-3-1-2-4-9(8)14-10/h1-4,7,14H,5-6H2,(H,13,17)(H,15,16)
• InChIKey: PTQHKWPEDMLEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-2-ylformamido)propanoic acid
• Synonyms: N-(1H-Indol-2-ylcarbonyl)-beta-alanine

Database IDs

• MDL Number: MFCD11131662
• PubChem SID: 162064649
• PubChem CID: 12439549

CALCULATED PROPERTIES

• Acid pKa: 4.252357
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48794457
• LogD (pH = 7.4): -2.2158413
• Log P: 0.78132135
• Molar Refractivity: 61.7811 cm^3
• Polarizability: 24.40802 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false