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

• ChemBase ID: 14957
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c12n(c(c(c1cccc2)C)C)CC(CNC)O
• Canonical SMILES: CNCC(Cn1c2ccccc2c(c1C)C)O
• InChI: InChI=1S/C14H20N2O/c1-10-11(2)16(9-12(17)8-15-3)14-7-5-4-6-13(10)14/h4-7,12,15,17H,8-9H2,1-3H3
• InChIKey: LRDKPZRTNVRHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05239095
• PubChem SID: 160978264
• PubChem CID: 3159021

CALCULATED PROPERTIES

• Acid pKa: 14.439229
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.188849
• LogD (pH = 7.4): -0.2996818
• Log P: 2.0139282
• Molar Refractivity: 70.919 cm^3
• Polarizability: 28.540358 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false