1-(2,3-dimethyl-1H-indol-1-yl)-3-(piperazin-1-yl)propan-2-ol

• ChemBase ID: 14956
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c12n(c(c(c1cccc2)C)C)CC(CN1CCNCC1)O
• Canonical SMILES: OC(Cn1c2ccccc2c(c1C)C)CN1CCNCC1
• InChI: InChI=1S/C17H25N3O/c1-13-14(2)20(17-6-4-3-5-16(13)17)12-15(21)11-19-9-7-18-8-10-19/h3-6,15,18,21H,7-12H2,1-2H3
• InChIKey: WYHXAZHFQHMALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethyl-1H-indol-1-yl)-3-(piperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2,3-dimethylindol-1-yl)-3-(piperazin-1-yl)propan-2-ol
• Synonyms: 1-(2,3-Dimethyl-indol-1-yl)-3-piperazin-1-yl-propan-2-ol

Database IDs

• MDL Number: MFCD05239094
• PubChem SID: 160978263
• PubChem CID: 3159020

CALCULATED PROPERTIES

• Acid pKa: 14.429369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4402554
• LogD (pH = 7.4): -0.08476678
• Log P: 1.8610479
• Molar Refractivity: 86.9691 cm^3
• Polarizability: 34.857624 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false