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

• ChemBase ID: 222548
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CCc1ccccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-24-15-18(17-9-5-6-10-19(17)24)21(26)23-14-13-22-20(25)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: GIFUFHOEAOARTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278458
• PubChem CID: 39378211

CALCULATED PROPERTIES

• Acid pKa: 15.086632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6707711
• LogD (pH = 7.4): 2.6707716
• Log P: 2.6707716
• Molar Refractivity: 102.7328 cm^3
• Polarizability: 40.157433 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds