2-{2-[2-(dimethylamino)ethyl]-5-methyl-1H-indol-3-yl}ethan-1-amine

• ChemBase ID: 35252
• Molecular Formular: C15H23N3
• Molecular Mass: 245.36322
• Monoisotopic Mass: 245.18919775
• SMILES: c1([nH]c2c(c1CCN)cc(cc2)C)CCN(C)C
• Canonical SMILES: NCCc1c(CCN(C)C)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C15H23N3/c1-11-4-5-14-13(10-11)12(6-8-16)15(17-14)7-9-18(2)3/h4-5,10,17H,6-9,16H2,1-3H3
• InChIKey: SFUMZHXMXGEGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(dimethylamino)ethyl]-5-methyl-1H-indol-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{2-[2-(dimethylamino)ethyl]-5-methyl-1H-indol-3-yl}ethanamine
• Synonyms: N-{2-[3-(2-Aminoethyl)-5-methyl-1H-indol-2-yl]-ethyl}-N,N-dimethylamine

Database IDs

• MDL Number: MFCD12027263
• PubChem SID: 160998559
• PubChem CID: 25219639

CALCULATED PROPERTIES

• Acid pKa: 17.237747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.3375297
• LogD (pH = 7.4): -2.0621045
• Log P: 1.9212165
• Molar Refractivity: 78.6997 cm^3
• Polarizability: 31.345608 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false