2-(pyrrolidin-2-yl)-1H-indole

• ChemBase ID: 813152
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(cc2ccccc2[nH]1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C12H14N2/c1-2-5-10-9(4-1)8-12(14-10)11-6-3-7-13-11/h1-2,4-5,8,11,13-14H,3,6-7H2
• InChIKey: OMBLRQAOBHNNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-1H-indole
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-1H-indole
• Synonyms: 2-PYRROLIDIN-2-YL-1H-INDOLE

Database IDs

• CAS Number: 112565-42-1

CALCULATED PROPERTIES

• Acid pKa: 15.587032
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.2147207
• LogD (pH = 7.4): -0.7338814
• Log P: 2.0159223
• Molar Refractivity: 57.4812 cm^3
• Polarizability: 23.79657 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%