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

• ChemBase ID: 222516
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(CCCc1ccccc1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-25-16-19(18-11-5-6-12-20(18)25)22(27)24-15-14-23-21(26)13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: YBKSFFPTWXDDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278426
• PubChem CID: 39378178

CALCULATED PROPERTIES

• Acid pKa: 15.093005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1153398
• LogD (pH = 7.4): 3.1153402
• Log P: 3.1153402
• Molar Refractivity: 107.3338 cm^3
• Polarizability: 42.002613 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds