3-(2-aminoethyl)-2-methyl-1H-indole-5-carbonitrile hydrochloride

• ChemBase ID: 812269
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: Cl.c1(c(c2cc(ccc2[nH]1)C#N)CCN)C
• Canonical SMILES: NCCc1c(C)[nH]c2c1cc(C#N)cc2.Cl
• InChI: InChI=1S/C12H13N3.ClH/c1-8-10(4-5-13)11-6-9(7-14)2-3-12(11)15-8;/h2-3,6,15H,4-5,13H2,1H3;1H
• InChIKey: GLDMLGMGLNSZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-2-methyl-1H-indole-5-carbonitrile hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)-2-methyl-1H-indole-5-carbonitrile hydrochloride
• Synonyms: 3-(2-AMINO-ETHYL)-2-METHYL-1H-INDOLE-5-CARBONITRILE HYDROCHLORIDE

Database IDs

• CAS Number: 1049737-40-7

CALCULATED PROPERTIES

• Acid pKa: 16.969942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.464023
• LogD (pH = 7.4): -0.70774484
• Log P: 1.542095
• Molar Refractivity: 61.2442 cm^3
• Polarizability: 24.313437 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%