2-(2-methyl-1H-indol-3-yl)-2-phenylethan-1-amine

• ChemBase ID: 120836
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: c1(c([nH]c2c1cccc2)C)C(c1ccccc1)CN
• Canonical SMILES: NCC(c1c(C)[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C17H18N2/c1-12-17(14-9-5-6-10-16(14)19-12)15(11-18)13-7-3-2-4-8-13/h2-10,15,19H,11,18H2,1H3
• InChIKey: GSGJVAPSKPIZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-3-yl)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(2-methyl-1H-indol-3-yl)-2-phenylethanamine
• Synonyms: 2-(2-methyl-1H-indol-3-yl)-2-phenylethanamine

Database IDs

• PubChem SID: 162215189
• PubChem CID: 49756342

CALCULATED PROPERTIES

• Acid pKa: 16.753685
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.18244931
• LogD (pH = 7.4): 0.984493
• Log P: 3.1847756
• Molar Refractivity: 80.0892 cm^3
• Polarizability: 32.179165 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true