4,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 225568
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C21H24N2O4/c1-23-17(13-16-18(26-3)9-10-19(27-4)20(16)23)21(24)22-12-11-14-5-7-15(25-2)8-6-14/h5-10,13H,11-12H2,1-4H3,(H,22,24)
• InChIKey: CCVABWCQZCWITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 4,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164281478
• PubChem CID: 71753353

CALCULATED PROPERTIES

• Acid pKa: 16.35359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8301218
• LogD (pH = 7.4): 2.830122
• Log P: 2.830122
• Molar Refractivity: 104.651 cm^3
• Polarizability: 40.966652 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds