1-(1H-indol-6-yl)-2-(methylamino)ethan-1-ol; benzoic acid

• ChemBase ID: 182521
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c12[nH]ccc2ccc(c1)C(O)CNC.C(=O)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1.CNCC(c1ccc2c(c1)[nH]cc2)O
• InChI: InChI=1S/C11H14N2O.C7H6O2/c1-12-7-11(14)9-3-2-8-4-5-13-10(8)6-9;8-7(9)6-4-2-1-3-5-6/h2-6,11-14H,7H2,1H3;1-5H,(H,8,9)
• InChIKey: YWYPYKUUBNMWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-6-yl)-2-(methylamino)ethan-1-ol; benzoic acid
• IUPAC Traditional name: 1-(1H-indol-6-yl)-2-(methylamino)ethanol; benzoic acid

Database IDs

• PubChem SID: 164238431
• PubChem CID: 45595837

CALCULATED PROPERTIES

• Acid pKa: 14.048237
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.151676
• LogD (pH = 7.4): -0.9592677
• Log P: 1.0000217
• Molar Refractivity: 56.355 cm^3
• Polarizability: 23.242601 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Benzoate
• Classification: Rare Derivatives of Natural Compounds