N-(1H-indol-4-yl)-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225352
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: COCCn1cc(C(=O)Nc2cccc3c2cc[nH]3)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N3O3/c1-27-12-11-24-13-17(14-5-2-3-6-15(14)21(24)26)20(25)23-19-8-4-7-18-16(19)9-10-22-18/h2-10,13,22H,11-12H2,1H3,(H,23,25)
• InChIKey: DHXNZJPAOBOJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-2-(2-methoxyethyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281262
• PubChem CID: 56763560

CALCULATED PROPERTIES

• Acid pKa: 12.909671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5250814
• LogD (pH = 7.4): 2.5250802
• Log P: 2.5250814
• Molar Refractivity: 104.739 cm^3
• Polarizability: 39.990982 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds