N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 220560
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: S1(=O)(=O)CC(NC(=O)CNC(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H22N4O4S/c23-17(20-12-6-8-27(25,26)11-12)9-19-18(24)22-7-5-14-13-3-1-2-4-15(13)21-16(14)10-22/h1-4,12,21H,5-11H2,(H,19,24)(H,20,23)
• InChIKey: AAKSDVYBQGRKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164276470
• PubChem CID: 42648615

CALCULATED PROPERTIES

• Acid pKa: 14.3742
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2348806
• LogD (pH = 7.4): -1.2348806
• Log P: -1.2348806
• Molar Refractivity: 100.0734 cm^3
• Polarizability: 40.239502 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds