4-[2-amino-1-(1H-indol-3-yl)ethyl]-N,N-dimethylaniline

• ChemBase ID: 122108
• Molecular Formular: C18H21N3
• Molecular Mass: 279.37944
• Monoisotopic Mass: 279.17354769
• SMILES: c1(c[nH]c2c1cccc2)C(c1ccc(N(C)C)cc1)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H21N3/c1-21(2)14-9-7-13(8-10-14)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,11,19H2,1-2H3
• InChIKey: DUBXLRJWMBQVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-(1H-indol-3-yl)ethyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-amino-1-(1H-indol-3-yl)ethyl]-N,N-dimethylaniline
• Synonyms: 4-(2-amino-1-(1H-indol-3-yl)ethyl)-N,N-dimethylaniline

Database IDs

• PubChem SID: 162216461
• PubChem CID: 3852812

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.62393
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0021201558
• LogD (pH = 7.4): 0.8389743
• Log P: 3.0932581
• Molar Refractivity: 89.3681 cm^3
• Polarizability: 35.203968 Å^3
• Polar Surface Area: 45.05 Å^2