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

• ChemBase ID: 3056
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: SCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• Canonical SMILES: SCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
• InChIKey: UGWLHSPOMCORRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-sulfanylpropan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-sulfanylpropan-1-one
• Synonyms: 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One

Database IDs

• PubChem SID: 46508268; 160966502
• PubChem CID: 447329

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 1.40e-02 g/l
• Log P: 2.56
• LOG S: -4.27

JChem

• Acid pKa: 10.121899
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.871313
• LogD (pH = 7.4): 1.8705587
• Log P: 1.8713226
• Molar Refractivity: 75.5757 cm^3
• Polarizability: 30.128159 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB03372

Drug information: experimental