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

• ChemBase ID: 284409
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: c1(c2c(NCC2)ccc1)CN1CCCC1.Cl.Cl
• Canonical SMILES: C1CCN(C1)Cc1cccc2c1CCN2.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c1-2-9-15(8-1)10-11-4-3-5-13-12(11)6-7-14-13;;/h3-5,14H,1-2,6-10H2;2*1H
• InChIKey: VPXAQKGSDGODHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-indole dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-indole dihydrochloride
• Synonyms: 4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-indole dihydrochloride

Database IDs

• MDL Number: MFCD20502143
• PubChem SID: 180669940
• PubChem CID: 54595971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5925779
• LogD (pH = 7.4): -0.4383519
• Log P: 1.8331066
• Molar Refractivity: 65.6451 cm^3
• Polarizability: 24.372118 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 2.244

Product Information

• Purity: 95%