N-(1H-1,3-benzodiazol-6-yl)-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 224817
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)Nc1cc2[nH]cnc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cn2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O/c24-19(23-14-8-9-17-18(10-14)22-12-21-17)7-3-4-13-11-20-16-6-2-1-5-15(13)16/h1-2,5-6,8-12,20H,3-4,7H2,(H,21,22)(H,23,24)
• InChIKey: UWDAAHBLUFFSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-6-yl)-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-(3H-1,3-benzodiazol-5-yl)-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164280727
• PubChem CID: 52905343

CALCULATED PROPERTIES

• Acid pKa: 12.042222
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.912866
• LogD (pH = 7.4): 3.3090394
• Log P: 3.3194535
• Molar Refractivity: 94.8419 cm^3
• Polarizability: 38.073544 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds