[2-(1H-indol-3-yl)ethyl][(1-methyl-1H-pyrrol-2-yl)methyl]amine hydrochloride

• ChemBase ID: 30181
• Molecular Formular: C16H20ClN3
• Molecular Mass: 289.8031
• Monoisotopic Mass: 289.13457534
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1n(ccc1)C.Cl
• Canonical SMILES: Cn1cccc1CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C16H19N3.ClH/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16;/h2-7,10-11,17-18H,8-9,12H2,1H3;1H
• InChIKey: HAHOETJPKGICFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl][(1-methyl-1H-pyrrol-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl][(1-methylpyrrol-2-yl)methyl]amine hydrochloride
• Synonyms: [2-(1H-Indol-3-yl)-ethyl]-(1-methyl-1H-pyrrol-2-ylmethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD07112337
• PubChem SID: 160993488
• PubChem CID: 17295865

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.7622501
• Log P: 2.8670523
• Molar Refractivity: 79.2931 cm^3
• Polarizability: 31.66464 Å^3
• Polar Surface Area: 32.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.16755
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.31004652

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false