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

• ChemBase ID: 219205
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O/c26-20(12-14-13-22-16-7-2-1-6-15(14)16)25-11-5-10-19(25)21-23-17-8-3-4-9-18(17)24-21/h1-4,6-9,13,19,22H,5,10-12H2,(H,23,24)
• InChIKey: OOJBGWGZEOVOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275115
• PubChem CID: 16409120

CALCULATED PROPERTIES

• Acid pKa: 11.390643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.944679
• LogD (pH = 7.4): 3.0502348
• Log P: 3.0518172
• Molar Refractivity: 100.2041 cm^3
• Polarizability: 41.035076 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds