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

• ChemBase ID: 226028
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: n1(ccc2c1cccc2)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H17N3O2/c19-18(23)14-5-7-15(8-6-14)20-17(22)10-12-21-11-9-13-3-1-2-4-16(13)21/h1-9,11H,10,12H2,(H2,19,23)(H,20,22)
• InChIKey: QWRHPASHZNOHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281938
• PubChem CID: 9207099

CALCULATED PROPERTIES

• Acid pKa: 13.501389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.295622
• LogD (pH = 7.4): 2.2956219
• Log P: 2.295622
• Molar Refractivity: 90.1809 cm^3
• Polarizability: 34.682728 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds