(2S)-2-[(4-methoxy-1H-indol-2-yl)formamido]-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 221852
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: c1(cc2c([nH]1)cccc2OC)C(=O)N[C@H](C(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2OC)C
• InChI: InChI=1S/C22H25N3O4/c1-14(21(26)23-12-11-15-7-9-16(28-2)10-8-15)24-22(27)19-13-17-18(25-19)5-4-6-20(17)29-3/h4-10,13-14,25H,11-12H2,1-3H3,(H,23,26)(H,24,27)/t14-/m0/s1
• InChIKey: INKZJLLBPKWILW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-methoxy-1H-indol-2-yl)formamido]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: (2S)-2-[(4-methoxy-1H-indol-2-yl)formamido]-N-[2-(4-methoxyphenyl)ethyl]propanamide

Database IDs

• PubChem SID: 164277762
• PubChem CID: 29148425

CALCULATED PROPERTIES

• Acid pKa: 12.566759
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.227598
• LogD (pH = 7.4): 2.2275956
• Log P: 2.2275982
• Molar Refractivity: 110.5885 cm^3
• Polarizability: 43.415573 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds