4-[3-(3-acetyl-1H-indol-1-yl)propanamido]benzamide

• ChemBase ID: 223383
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(cn(c2c1cccc2)CCC(=O)Nc1ccc(C(=O)N)cc1)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C20H19N3O3/c1-13(24)17-12-23(18-5-3-2-4-16(17)18)11-10-19(25)22-15-8-6-14(7-9-15)20(21)26/h2-9,12H,10-11H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: OGUUUIXLZMXMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-acetyl-1H-indol-1-yl)propanamido]benzamide
• IUPAC Traditional name: 4-[3-(3-acetylindol-1-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164279293
• PubChem CID: 49652185

CALCULATED PROPERTIES

• Acid pKa: 13.498791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8532696
• LogD (pH = 7.4): 1.8532693
• Log P: 1.8532696
• Molar Refractivity: 100.5837 cm^3
• Polarizability: 38.417202 Å^3
• Polar Surface Area: 94.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds