N-[1-(2-methoxyethyl)-1H-indol-4-yl]-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225714
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1cn(CCC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H29N3O3/c1-18(2)11-13-29-17-22(19-7-4-5-8-20(19)26(29)31)25(30)27-23-9-6-10-24-21(23)12-14-28(24)15-16-32-3/h4-10,12,14,17-18H,11,13,15-16H2,1-3H3,(H,27,30)
• InChIKey: BHJNVFKVHCLANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-1H-indol-4-yl]-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)indol-4-yl]-2-(3-methylbutyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281624
• PubChem CID: 71753491

CALCULATED PROPERTIES

• Acid pKa: 12.90594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3596754
• LogD (pH = 7.4): 4.3596745
• Log P: 4.3596754
• Molar Refractivity: 128.0579 cm^3
• Polarizability: 49.128117 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds