3,4-dimethoxy-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}benzamide

• ChemBase ID: 222266
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O4/c1-24-13-16(15-6-4-5-7-17(15)24)21(26)23-11-10-22-20(25)14-8-9-18(27-2)19(12-14)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WMSOGUSLUDSSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-{2-[(1-methylindol-3-yl)formamido]ethyl}benzamide

Database IDs

• PubChem SID: 164278176
• PubChem CID: 39377869

CALCULATED PROPERTIES

• Acid pKa: 14.572412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9306946
• LogD (pH = 7.4): 1.9306949
• Log P: 1.9306949
• Molar Refractivity: 107.0068 cm^3
• Polarizability: 41.275356 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds