3-[2-(thiophen-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase ID: 623007
• Molecular Formular: C22H20N2OS
• Molecular Mass: 360.472
• Monoisotopic Mass: 360.12963427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cscc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cscc1
• InChI: InChI=1S/C22H20N2OS/c25-17-5-3-4-16(12-17)22-21-19(18-6-1-2-7-20(18)23-21)8-10-24(22)13-15-9-11-26-14-15/h1-7,9,11-12,14,22-23,25H,8,10,13H2
• InChIKey: BHXNJHBQQXHJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(thiophen-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC Traditional name: 3-[2-(thiophen-3-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• Synonyms: 3-[2-(3-thienylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2737026
• LogD (pH = 7.4): 4.9338264
• Log P: 4.9588842
• Molar Refractivity: 106.8564 cm^3
• Polarizability: 42.092033 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.56
• LOG S: -4.74
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3