N-[2-(1H-imidazol-4-yl)ethyl]-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase ID: 227396
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-12(2)21-10-15(14-5-3-4-6-16(14)21)17(22)19-8-7-13-9-18-11-20-13/h3-6,9-12H,7-8H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: IEVQIUQVRCLTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-isopropylindole-3-carboxamide

Database IDs

• PubChem SID: 164283306
• PubChem CID: 71754525

CALCULATED PROPERTIES

• Acid pKa: 13.098184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2787724
• LogD (pH = 7.4): 2.0158446
• Log P: 2.0678709
• Molar Refractivity: 86.9283 cm^3
• Polarizability: 33.913414 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds