2-(cyclopropylformamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 252479
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CC1
• InChI: InChI=1S/C15H16N2O3/c18-14(9-5-6-9)17-13(15(19)20)7-10-8-16-12-4-2-1-3-11(10)12/h1-4,8-9,13,16H,5-7H2,(H,17,18)(H,19,20)
• InChIKey: CDBQUYRRQIZHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylformamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(cyclopropylformamido)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-[(cyclopropylcarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD08444344
• PubChem SID: 164308389
• PubChem CID: 16227239

CALCULATED PROPERTIES

• Acid pKa: 4.100651
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.36189595
• LogD (pH = 7.4): -1.3235112
• Log P: 1.7750199
• Molar Refractivity: 73.0458 cm^3
• Polarizability: 29.40651 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%