3-(2-aminoethyl)-1H-indol-5-yl N-methylcarbamate hydrochloride

• ChemBase ID: 182423
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: [nH]1cc(c2c1ccc(c2)OC(=O)NC)CCN.Cl
• Canonical SMILES: CNC(=O)Oc1cc2c(CCN)c[nH]c2cc1.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-14-12(16)17-9-2-3-11-10(6-9)8(4-5-13)7-15-11;/h2-3,6-7,15H,4-5,13H2,1H3,(H,14,16);1H
• InChIKey: GWVXYISURDJNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1H-indol-5-yl N-methylcarbamate hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-1H-indol-5-yl N-methylcarbamate hydrochloride

Database IDs

• PubChem SID: 164238333
• PubChem CID: 52993248

CALCULATED PROPERTIES

• Acid pKa: 14.770197
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.0231156
• LogD (pH = 7.4): -1.277554
• Log P: 0.98382896
• Molar Refractivity: 65.0787 cm^3
• Polarizability: 26.221779 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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