3-(2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol

• ChemBase ID: 543335
• Molecular Formular: C27H24N4O
• Molecular Mass: 420.50566
• Monoisotopic Mass: 420.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1n(ccc1)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C27H24N4O/c32-22-9-3-6-19(16-22)27-26-24(23-10-1-2-11-25(23)29-26)12-15-30(27)18-21-8-5-14-31(21)20-7-4-13-28-17-20/h1-11,13-14,16-17,27,29,32H,12,15,18H2
• InChIKey: IDGKULBDQYJCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC Traditional name: 3-(2-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• Synonyms: 3-(2-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.128888
• LogD (pH = 7.4): 4.8195133
• Log P: 4.8422894
• Molar Refractivity: 137.2236 cm^3
• Polarizability: 50.5947 Å^3
• Polar Surface Area: 57.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -5.55
• Polar Surface Area: 57.08 Å^2
• Rotatable Bonds: 4