1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 218963
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)CCc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O/c27-21(12-11-15-14-23-17-7-2-1-6-16(15)17)26-13-5-10-20(26)22-24-18-8-3-4-9-19(18)25-22/h1-4,6-9,14,20,23H,5,10-13H2,(H,24,25)
• InChIKey: JYNUPVQOPSAPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

Database IDs

• PubChem SID: 164274873
• PubChem CID: 16353707

CALCULATED PROPERTIES

• Acid pKa: 11.390649
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3892467
• LogD (pH = 7.4): 3.4948034
• Log P: 3.4963858
• Molar Refractivity: 104.8051 cm^3
• Polarizability: 42.882755 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds