1-(pyrrolidin-3-yl)-2,3-dihydro-1H-indole dihydrochloride

• ChemBase ID: 48058
• Molecular Formular: C12H18Cl2N2
• Molecular Mass: 261.19072
• Monoisotopic Mass: 260.08470395
• SMILES: N1(c2c(CC1)cccc2)C1CCNC1.Cl.Cl
• Canonical SMILES: C1NCC(C1)N1CCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C12H16N2.2ClH/c1-2-4-12-10(3-1)6-8-14(12)11-5-7-13-9-11;;/h1-4,11,13H,5-9H2;2*1H
• InChIKey: IISPGFJCBJMNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)-2,3-dihydro-1H-indole dihydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)-2,3-dihydroindole dihydrochloride
• Synonyms: 1-(3-Pyrrolidinyl)indoline dihydrochloride

Database IDs

• MDL Number: MFCD13561603
• PubChem SID: 162052821
• PubChem CID: 53407976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5289341
• LogD (pH = 7.4): -1.1390095
• Log P: 1.7049767
• Molar Refractivity: 59.0872 cm^3
• Polarizability: 22.529581 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false