2-(5-methoxy-4-nitro-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 184473
• Molecular Formular: C11H14ClN3O3
• Molecular Mass: 271.70016
• Monoisotopic Mass: 271.072369
• SMILES: c1([N+](=O)[O-])c2c(c[nH]c2ccc1OC)CCN.Cl
• Canonical SMILES: NCCc1c[nH]c2c1c([N+](=O)[O-])c(cc2)OC.Cl
• InChI: InChI=1S/C11H13N3O3.ClH/c1-17-9-3-2-8-10(11(9)14(15)16)7(4-5-12)6-13-8;/h2-3,6,13H,4-5,12H2,1H3;1H
• InChIKey: OIPDRANENRMUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-4-nitro-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-methoxy-4-nitro-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 164240383
• PubChem CID: 52993372

CALCULATED PROPERTIES

• Acid pKa: 15.354401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7365445
• LogD (pH = 7.4): -0.9698723
• Log P: 1.2687504
• Molar Refractivity: 64.1608 cm^3
• Polarizability: 25.04859 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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