N-(heptan-2-yl)-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 218886
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC(CCCCC)C
• Canonical SMILES: CCCCCC(NC(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H26N2O/c1-3-4-5-8-14(2)20-18(21)12-11-15-13-19-17-10-7-6-9-16(15)17/h6-7,9-10,13-14,19H,3-5,8,11-12H2,1-2H3,(H,20,21)
• InChIKey: SOKAVOBKMDJLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(heptan-2-yl)-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-(heptan-2-yl)-3-(1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164274796
• PubChem CID: 16408827

CALCULATED PROPERTIES

• Acid pKa: 15.914911
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.200669
• LogD (pH = 7.4): 4.20067
• Log P: 4.20067
• Molar Refractivity: 87.2664 cm^3
• Polarizability: 35.214123 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds