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

• ChemBase ID: 259125
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c15-11(16)5-6-13-12(17)9-7-14-10-4-2-1-3-8(9)10/h1-4,7,14H,5-6H2,(H,13,17)(H,15,16)
• InChIKey: UBZAIAYIGPMTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-ylformamido)propanoic acid
• Synonyms: 3-(1H-indol-3-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD09942044
• PubChem SID: 164315035
• PubChem CID: 24702839

CALCULATED PROPERTIES

• Acid pKa: 4.322309
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.34237316
• LogD (pH = 7.4): -2.0853238
• Log P: 0.8613202
• Molar Refractivity: 61.9036 cm^3
• Polarizability: 24.408058 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%