1-(pyrrolidine-2-carbonyl)-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 48925
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(C(=O)C2NCCC2)c2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCc2c1cccc2)C1CCCN1.Cl
• InChI: InChI=1S/C13H16N2O.ClH/c16-13(11-5-3-8-14-11)15-9-7-10-4-1-2-6-12(10)15;/h1-2,4,6,11,14H,3,5,7-9H2;1H
• InChIKey: YLLIWKXVGQNLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-2-carbonyl)-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 1-(pyrrolidine-2-carbonyl)-2,3-dihydroindole hydrochloride
• Synonyms: 2,3-Dihydro-1H-indol-1-yl(2-pyrrolidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562171
• PubChem SID: 162053688
• PubChem CID: 53408486

CALCULATED PROPERTIES

• Acid pKa: 18.120493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9281399
• LogD (pH = 7.4): -0.81419975
• Log P: 1.2411151
• Molar Refractivity: 62.7671 cm^3
• Polarizability: 24.481857 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false