methyl 3-{2-cyano-2-[(quinolin-5-yl)carbamoyl]ethyl}-1H-indole-4-carboxylate

• ChemBase ID: 224771
• Molecular Formular: C23H18N4O3
• Molecular Mass: 398.41402
• Monoisotopic Mass: 398.13789046
• SMILES: c1(c2c(C(=O)OC)cccc2[nH]c1)CC(C(=O)Nc1c2c(nccc2)ccc1)C#N
• Canonical SMILES: N#CC(C(=O)Nc1cccc2c1cccn2)Cc1c[nH]c2c1c(ccc2)C(=O)OC
• InChI: InChI=1S/C23H18N4O3/c1-30-23(29)17-5-2-9-20-21(17)15(13-26-20)11-14(12-24)22(28)27-19-8-3-7-18-16(19)6-4-10-25-18/h2-10,13-14,26H,11H2,1H3,(H,27,28)
• InChIKey: CLZHRMKKIMTMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-cyano-2-[(quinolin-5-yl)carbamoyl]ethyl}-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 3-{2-cyano-2-[(quinolin-5-yl)carbamoyl]ethyl}-1H-indole-4-carboxylate

Database IDs

• PubChem SID: 164280681
• PubChem CID: 52994381

CALCULATED PROPERTIES

• Acid pKa: 8.561517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5187984
• LogD (pH = 7.4): 3.513479
• Log P: 3.542386
• Molar Refractivity: 112.548 cm^3
• Polarizability: 44.58184 Å^3
• Polar Surface Area: 107.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds