N-[(3,4-dimethoxyphenyl)methyl]-3-(7-methoxy-1H-indol-1-yl)propanamide

• ChemBase ID: 224146
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCn2ccc3c2c(OC)ccc3)ccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-25-17-8-7-15(13-19(17)27-3)14-22-20(24)10-12-23-11-9-16-5-4-6-18(26-2)21(16)23/h4-9,11,13H,10,12,14H2,1-3H3,(H,22,24)
• InChIKey: IUDKBWJWBWSVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-3-(7-methoxy-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-(7-methoxyindol-1-yl)propanamide

Database IDs

• PubChem SID: 164280056
• PubChem CID: 51052132

CALCULATED PROPERTIES

• Acid pKa: 15.371244
• 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: 41.254765 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