N-[(3,4-dimethoxyphenyl)methyl]-1-(propan-2-yl)-1H-indole-4-carboxamide

• ChemBase ID: 227567
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: n1(c2c(cc1)c(C(=O)NCc1cc(c(cc1)OC)OC)ccc2)C(C)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)c1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C21H24N2O3/c1-14(2)23-11-10-16-17(6-5-7-18(16)23)21(24)22-13-15-8-9-19(25-3)20(12-15)26-4/h5-12,14H,13H2,1-4H3,(H,22,24)
• InChIKey: XYDBQWFWZZGVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283477
• PubChem CID: 71754695

CALCULATED PROPERTIES

• Acid pKa: 15.311432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5525136
• LogD (pH = 7.4): 3.5525138
• Log P: 3.5525138
• Molar Refractivity: 102.7227 cm^3
• Polarizability: 40.29047 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds