5-chloro-2-({4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-yl}sulfonyl)-1H-indole

• ChemBase ID: 4228
• Molecular Formular: C22H19ClN6O3S
• Molecular Mass: 482.94266
• Monoisotopic Mass: 482.09278718
• SMILES: Clc1cc2c([nH]c(c2)S(=O)(=O)N2CCN(CC2)C(=O)c2ncc(cn2)c2ccncc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N1CCN(CC1)C(=O)c1ncc(cn1)c1ccncc1
• InChI: InChI=1S/C22H19ClN6O3S/c23-18-1-2-19-16(11-18)12-20(27-19)33(31,32)29-9-7-28(8-10-29)22(30)21-25-13-17(14-26-21)15-3-5-24-6-4-15/h1-6,11-14,27H,7-10H2
• InChIKey: NSAQIPHWHHJZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-({4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-yl}sulfonyl)-1H-indole
• IUPAC Traditional name: 5-chloro-2-{4-[5-(pyridin-4-yl)pyrimidine-2-carbonyl]piperazin-1-ylsulfonyl}-1H-indole
• Synonyms: 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

Database IDs

• PubChem SID: 46508815; 160967660
• PubChem CID: 5326879

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8080988
• LogD (pH = 7.4): 1.8317314
• Log P: 1.8342584
• Molar Refractivity: 123.4502 cm^3
• Polarizability: 50.03358 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.96
• LOG S: -3.82
• Solubility (Water): 7.35e-02 g/l

DETAILS

DrugBank - DB04673

Drug information: experimental