1-amino-3-(3-methyl-2-phenyl-1H-indol-1-yl)propan-2-ol

• ChemBase ID: 31788
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: n1(c(c(c2c1cccc2)C)c1ccccc1)CC(O)CN
• Canonical SMILES: NCC(Cn1c2ccccc2c(c1c1ccccc1)C)O
• InChI: InChI=1S/C18H20N2O/c1-13-16-9-5-6-10-17(16)20(12-15(21)11-19)18(13)14-7-3-2-4-8-14/h2-10,15,21H,11-12,19H2,1H3
• InChIKey: OXSQDSQNXULEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3-methyl-2-phenyl-1H-indol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(3-methyl-2-phenylindol-1-yl)propan-2-ol
• Synonyms: 1-Amino-3-(3-methyl-2-phenyl-indol-1-yl)-propan-2-ol

Database IDs

• MDL Number: MFCD11052227
• PubChem SID: 160995095
• PubChem CID: 17028226

CALCULATED PROPERTIES

• Acid pKa: 14.442615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.055042356
• LogD (pH = 7.4): 0.72678435
• Log P: 2.949013
• Molar Refractivity: 86.0084 cm^3
• Polarizability: 36.00007 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false