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

• ChemBase ID: 226068
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)Nc1ccc(C(=O)N)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)25-14-17(19-7-3-4-8-20(19)25)6-5-9-21(26)24-18-12-10-16(11-13-18)22(23)27/h3-4,7-8,10-15H,5-6,9H2,1-2H3,(H2,23,27)(H,24,26)
• InChIKey: FAGUJLJGPJRYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281978
• PubChem CID: 71692048

CALCULATED PROPERTIES

• Molar Refractivity: 109.0739 cm^3
• Polarizability: 41.97847 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.560281
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8808947
• LogD (pH = 7.4): 3.8808944
• Log P: 3.8808947

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds