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

• ChemBase ID: 223571
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCn2ccc3c2cccc3OC)ccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-25-18-6-4-5-17-16(18)9-11-23(17)12-10-21(24)22-14-15-7-8-19(26-2)20(13-15)27-3/h4-9,11,13H,10,12,14H2,1-3H3,(H,22,24)
• InChIKey: OYMGVRZXZQCWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279481
• PubChem CID: 49652327

CALCULATED PROPERTIES

• Acid pKa: 15.354818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6788726
• LogD (pH = 7.4): 2.6788726
• Log P: 2.6788726
• Molar Refractivity: 103.5463 cm^3
• Polarizability: 41.25236 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds