N-[4-(2-chlorophenyl)-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide

• ChemBase ID: 4877
• Molecular Formular: C21H12ClN3O3
• Molecular Mass: 389.79128
• Monoisotopic Mass: 389.05671894
• SMILES: Clc1ccccc1c1c2c(=O)[nH]c(=O)c2c2c(c1)[nH]c1c2cc(cc1)NC=O
• Canonical SMILES: O=CNc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1Cl
• InChI: InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)
• InChIKey: JWZVNUNTFNELHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chlorophenyl)-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide
• IUPAC Traditional name: N-[4-(2-chlorophenyl)-1,3-dioxo-2H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide
• Synonyms: N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE

Database IDs

• PubChem SID: 160968309; 99443697
• PubChem CID: 24778473

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.110101
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2502406
• LogD (pH = 7.4): 3.1749115
• Log P: 3.2513447
• Molar Refractivity: 107.0425 cm^3
• Polarizability: 42.70114 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -4.77
• Solubility (Water): 6.65e-03 g/l

DETAILS

DrugBank - DB07226

Drug information: experimental