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

• ChemBase ID: 217814
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H22N2O/c1-12(2)9-10-17-16(19)8-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,11-12,18H,7-10H2,1-2H3,(H,17,19)
• InChIKey: RRALHSURJBCBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273724
• PubChem CID: 10999754

CALCULATED PROPERTIES

• Acid pKa: 15.941051
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1819758
• LogD (pH = 7.4): 3.1819763
• Log P: 3.1819763
• Molar Refractivity: 78.1942 cm^3
• Polarizability: 31.520557 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds