N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 225574
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C22H26N2O5/c1-24-16(13-15-17(26-2)8-9-19(28-4)21(15)24)22(25)23-11-10-14-6-7-18(27-3)20(12-14)29-5/h6-9,12-13H,10-11H2,1-5H3,(H,23,25)
• InChIKey: VRYWRGKZWLQEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dimethoxy-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164281484
• PubChem CID: 71753359

CALCULATED PROPERTIES

• Acid pKa: 16.35359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6724505
• LogD (pH = 7.4): 2.6724505
• Log P: 2.6724505
• Molar Refractivity: 111.1142 cm^3
• Polarizability: 43.485 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds