N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)propanamide

• ChemBase ID: 227244
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(CCc1cn(c2c1cccc2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-21-11-13(15-4-2-3-5-16(15)21)6-7-17(22)19-9-8-14-10-18-12-20-14/h2-5,10-12H,6-9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: WSGRAOALSDBABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(1-methylindol-3-yl)propanamide

Database IDs

• PubChem SID: 164283154
• PubChem CID: 71754375

CALCULATED PROPERTIES

• Acid pKa: 13.101204
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9301218
• LogD (pH = 7.4): 1.6671951
• Log P: 1.719222
• Molar Refractivity: 86.4133 cm^3
• Polarizability: 34.12576 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds