4-{3-[1-(propan-2-yl)-1H-indol-3-yl]propanamido}benzamide

• ChemBase ID: 225998
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1(cc(c2c1cccc2)CCC(=O)Nc1ccc(C(=O)N)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C21H23N3O2/c1-14(2)24-13-16(18-5-3-4-6-19(18)24)9-12-20(25)23-17-10-7-15(8-11-17)21(22)26/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,22,26)(H,23,25)
• InChIKey: PRWFUBYZZSZCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(propan-2-yl)-1H-indol-3-yl]propanamido}benzamide
• IUPAC Traditional name: 4-[3-(1-isopropylindol-3-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164281908
• PubChem CID: 71691989

CALCULATED PROPERTIES

• Acid pKa: 13.548343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.436326
• LogD (pH = 7.4): 3.4363258
• Log P: 3.436326
• Molar Refractivity: 104.4729 cm^3
• Polarizability: 40.133343 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds