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

• ChemBase ID: 266092
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N1(c2c(CC1)cccc2)CC1NCCC1
• Canonical SMILES: C1CNC(C1)CN1CCc2c1cccc2
• InChI: InChI=1S/C13H18N2/c1-2-6-13-11(4-1)7-9-15(13)10-12-5-3-8-14-12/h1-2,4,6,12,14H,3,5,7-10H2
• InChIKey: HVNNVTYFRVPRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11155240
• PubChem SID: 164322002
• PubChem CID: 43199714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0140258
• LogD (pH = 7.4): -0.7071908
• Log P: 2.2223394
• Molar Refractivity: 63.7318 cm^3
• Polarizability: 24.375946 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.668

Product Information

• Purity: 95%