3-[3-(1H-indol-1-yl)propanamido]propanoic acid

• ChemBase ID: 223507
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(ccc2c1cccc2)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2)NCCC(=O)O
• InChI: InChI=1S/C14H16N2O3/c17-13(15-8-5-14(18)19)7-10-16-9-6-11-3-1-2-4-12(11)16/h1-4,6,9H,5,7-8,10H2,(H,15,17)(H,18,19)
• InChIKey: ZBCUDSQXITVCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-indol-1-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(indol-1-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164279417
• PubChem CID: 49652276

CALCULATED PROPERTIES

• Acid pKa: 4.4546394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.061011475
• LogD (pH = 7.4): -1.7028831
• Log P: 1.1424094
• Molar Refractivity: 70.3281 cm^3
• Polarizability: 28.293932 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds