3-(1H-indol-3-yl)propanamide

• ChemBase ID: 269391
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H12N2O/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14)
• InChIKey: OTVHXWFANORBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)propanamide
• Synonyms: 3-(1H-indol-3-yl)propanamide

Database IDs

• MDL Number: MFCD00152109
• PubChem SID: 164325301
• PubChem CID: 351791

CALCULATED PROPERTIES

• Acid pKa: 16.058353
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3473821
• LogD (pH = 7.4): 1.3473822
• Log P: 1.3473822
• Molar Refractivity: 54.8753 cm^3
• Polarizability: 22.287367 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%