N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methoxy-1H-indol-1-yl)propanamide

• ChemBase ID: 220096
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O2/c1-23-15-2-3-16-13(10-15)5-8-21(16)9-6-17(22)19-7-4-14-11-18-12-20-14/h2-3,5,8,10-12H,4,6-7,9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: CAQOSLFDXJKOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methoxy-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methoxyindol-1-yl)propanamide

Database IDs

• PubChem SID: 164276006
• PubChem CID: 17571948

CALCULATED PROPERTIES

• Acid pKa: 13.100019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40512976
• LogD (pH = 7.4): 1.142203
• Log P: 1.1942298
• Molar Refractivity: 87.7519 cm^3
• Polarizability: 34.868916 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds