2-(3-cyano-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 190044
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: n1(cc(c2c1cccc2)C#N)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1cn(c2c1cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26)
• InChIKey: PZRZOAZHORPBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyano-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3-cyanoindol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164245954
• PubChem CID: 648226

CALCULATED PROPERTIES

• Acid pKa: 14.745509
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1583931
• LogD (pH = 7.4): 3.1583931
• Log P: 3.1583931
• Molar Refractivity: 101.0204 cm^3
• Polarizability: 40.81546 Å^3
• Polar Surface Area: 73.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds