3-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indole

• ChemBase ID: 214225
• Molecular Formular: C21H21N3
• Molecular Mass: 315.41154
• Monoisotopic Mass: 315.17354769
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCN1CCc2c(C1c1c[nH]c3c1cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C21H21N3/c1-2-24-12-11-16-14-7-4-6-10-19(14)23-20(16)21(24)17-13-22-18-9-5-3-8-15(17)18/h3-10,13,21-23H,2,11-12H2,1H3
• InChIKey: DYSVOABAIBRTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indole
• IUPAC Traditional name: 3-{2-ethyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-indole

Database IDs

• PubChem SID: 164270135
• PubChem CID: 4869686

CALCULATED PROPERTIES

• Acid pKa: 15.711658
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2082784
• LogD (pH = 7.4): 3.851196
• Log P: 4.2131042
• Molar Refractivity: 98.9922 cm^3
• Polarizability: 40.45985 Å^3
• Polar Surface Area: 34.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds