3-(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-1H-indol-1-yl)ethyl]propanamide

• ChemBase ID: 226191
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H26N2O4/c1-26-18-6-7-19-17(15-18)10-12-24(19)13-11-23-22(25)9-5-16-4-8-20(27-2)21(14-16)28-3/h4,6-8,10,12,14-15H,5,9,11,13H2,1-3H3,(H,23,25)
• InChIKey: MSPAOQSATKOCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-1H-indol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-[2-(5-methoxyindol-1-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164282101
• PubChem CID: 71692158

CALCULATED PROPERTIES

• Acid pKa: 15.520176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1234412
• LogD (pH = 7.4): 3.1234415
• Log P: 3.1234415
• Molar Refractivity: 108.1473 cm^3
• Polarizability: 43.093967 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds