1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[1-(1H-1,2,3,4-tetrazol-1-ylmethyl)cyclohexyl]ethan-1-one

• ChemBase ID: 226830
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CC1(Cn2nnnc2)CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CC1(CCCCC1)Cn1cnnn1
• InChI: InChI=1S/C21H26N6O/c28-20(12-21(9-4-1-5-10-21)14-27-15-22-24-25-27)26-11-8-19-17(13-26)16-6-2-3-7-18(16)23-19/h2-3,6-7,15,23H,1,4-5,8-14H2
• InChIKey: PVORMTMBZRJBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[1-(1H-1,2,3,4-tetrazol-1-ylmethyl)cyclohexyl]ethan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[1-(1,2,3,4-tetrazol-1-ylmethyl)cyclohexyl]ethanone

Database IDs

• PubChem SID: 164282740
• PubChem CID: 71753980

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.164152
• LogD (pH = 7.4): 2.1641555
• Log P: 2.1641555
• Molar Refractivity: 120.5563 cm^3
• Polarizability: 42.03102 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds