3-(4-methoxyphenyl)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}propanamide

• ChemBase ID: 222121
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-25-15-19(18-5-3-4-6-20(18)25)22(27)24-14-13-23-21(26)12-9-16-7-10-17(28-2)11-8-16/h3-8,10-11,15H,9,12-14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: NBDNHVSRPIWMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278031
• PubChem CID: 39377674

CALCULATED PROPERTIES

• Acid pKa: 15.050411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5131
• LogD (pH = 7.4): 2.5131001
• Log P: 2.5131001
• Molar Refractivity: 109.196 cm^3
• Polarizability: 42.660686 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds