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

• ChemBase ID: 824739
• Molecular Formular: C22H20N2OS
• Molecular Mass: 360.472
• Monoisotopic Mass: 360.12963427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1sccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C22H20N2OS/c25-16-6-3-5-15(13-16)22-21-19(18-8-1-2-9-20(18)23-21)10-11-24(22)14-17-7-4-12-26-17/h1-9,12-13,22-23,25H,10-11,14H2
• InChIKey: OVLJOHISSROMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38658
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.210267
• LogD (pH = 7.4): 5.0520077
• Log P: 5.0913234
• Molar Refractivity: 106.6405 cm^3
• Polarizability: 42.09478 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.56
• LOG S: -4.75
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3