2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 219253
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C(=O)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15(26)25-14-18-7-3-2-6-16(18)12-21(25)22(27)23-11-10-17-13-24-20-9-5-4-8-19(17)20/h2-9,13,21,24H,10-12,14H2,1H3,(H,23,27)
• InChIKey: BOBKEUZUHPAXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Database IDs

• PubChem SID: 164275163
• PubChem CID: 16409168

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.480774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3999949
• LogD (pH = 7.4): 2.3999949
• Log P: 2.3999949
• Molar Refractivity: 105.1844 cm^3
• Polarizability: 41.556652 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds