1-(1H-indol-3-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 191221
• Molecular Formular: C20H22N2
• Molecular Mass: 290.40208
• Monoisotopic Mass: 290.17829871
• SMILES: c1(C2N(C(Cc3c2cccc3)(C)C)C)c[nH]c2c1cccc2
• Canonical SMILES: CN1C(c2ccccc2CC1(C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2/c1-20(2)12-14-8-4-5-9-15(14)19(22(20)3)17-13-21-18-11-7-6-10-16(17)18/h4-11,13,19,21H,12H2,1-3H3
• InChIKey: LRZPPEUVFWBKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(1H-indol-3-yl)-2,3,3-trimethyl-1,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164247131
• PubChem CID: 3748535

CALCULATED PROPERTIES

• Acid pKa: 15.867929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.595812
• LogD (pH = 7.4): 4.2102494
• Log P: 4.534685
• Molar Refractivity: 92.3366 cm^3
• Polarizability: 37.04811 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds