N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide

• ChemBase ID: 226932
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H24N2O4/c1-23-13-17(16-12-15(25-2)6-7-18(16)23)21(24)22-10-9-14-5-8-19(26-3)20(11-14)27-4/h5-8,11-13H,9-10H2,1-4H3,(H,22,24)
• InChIKey: FWRCJOQGMJDBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methylindole-3-carboxamide

Database IDs

• PubChem SID: 164282842
• PubChem CID: 71754077

CALCULATED PROPERTIES

• Acid pKa: 15.342258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9101205
• LogD (pH = 7.4): 2.9101207
• Log P: 2.9101207
• Molar Refractivity: 104.7735 cm^3
• Polarizability: 40.95875 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