methyl 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1H-indol-3-yl)acetate hydrochloride

• ChemBase ID: 203488
• Molecular Formular: C17H25ClN2O4
• Molecular Mass: 356.8444
• Monoisotopic Mass: 356.15028497
• SMILES: c1(c2c([nH]c1)cccc2OCC(CNC(C)C)O)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1c[nH]c2c1c(OCC(CNC(C)C)O)ccc2.Cl
• InChI: InChI=1S/C17H24N2O4.ClH/c1-11(2)18-9-13(20)10-23-15-6-4-5-14-17(15)12(8-19-14)7-16(21)22-3;/h4-6,8,11,13,18-20H,7,9-10H2,1-3H3;1H
• InChIKey: UDWLLKYAOAVBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1H-indol-3-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-{4-[2-hydroxy-3-(isopropylamino)propoxy]-1H-indol-3-yl}acetate hydrochloride

Database IDs

• PubChem SID: 164259398
• PubChem CID: 3072993

CALCULATED PROPERTIES

• Acid pKa: 14.059309
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7166082
• LogD (pH = 7.4): -0.748615
• Log P: 1.4766235
• Molar Refractivity: 87.5387 cm^3
• Polarizability: 35.68817 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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