1-(2,3-dimethyl-1H-indol-1-yl)-3-[(4-iodophenyl)amino]propan-2-ol

• ChemBase ID: 311520
• Molecular Formular: C19H21IN2O
• Molecular Mass: 420.28731
• Monoisotopic Mass: 420.0698613
• SMILES: n1(c(c(c2c1cccc2)C)C)CC(CNc1ccc(I)cc1)O
• Canonical SMILES: OC(Cn1c2ccccc2c(c1C)C)CNc1ccc(cc1)I
• InChI: InChI=1S/C19H21IN2O/c1-13-14(2)22(19-6-4-3-5-18(13)19)12-17(23)11-21-16-9-7-15(20)8-10-16/h3-10,17,21,23H,11-12H2,1-2H3
• InChIKey: PAEAIIHDHPUTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethyl-1H-indol-1-yl)-3-[(4-iodophenyl)amino]propan-2-ol
• IUPAC Traditional name: 1-(2,3-dimethylindol-1-yl)-3-[(4-iodophenyl)amino]propan-2-ol
• Synonyms: 1-(2,3-dimethyl-1H-indol-1-yl)-3-[(4-iodophenyl)amino]propan-2-ol

Database IDs

• CAS Number: 315248-20-5
• MDL Number: MFCD02328840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5687866
• LogD (pH = 7.4): 4.5816092
• Log P: 4.581775
• Molar Refractivity: 105.8399 cm^3
• Polarizability: 40.78279 Å^3
• Polar Surface Area: 37.19 Å^2