4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride

C48H47ClN6O7S4 — CID 158444575

About 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride

4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride (PubChem CID 158444575) has the molecular formula C48H47ClN6O7S4 and a molecular weight of 983.66 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride
• PubChem CID: 158444575
• Molecular Formula: C48H47ClN6O7S4
• Molecular Weight: 983.66 g/mol
• Exact Mass: 982.21
• IUPAC Name: 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride
• SMILES: Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cs1.Cl
• InChI: InChI=1S/C25H25N3O4S2.C23H21N3O3S2.ClH/c1-17-27-23(16-33-17)22-15-28(34(29,30)20-5-3-2-4-6-20)24-21(22)13-19(14-26-24)18-7-9-25(10-8-18)31-11-12-32-25;1-15-25-22(14-30-15)21-13-26(31(28,29)19-5-3-2-4-6-19)23-20(21)11-17(12-24-23)16-7-9-18(27)10-8-16;/h2-6,13-16,18H,7-12H2,1H3;2-6,11-14,16H,7-10H2,1H3;1H
• InChIKey: JLPMVAYWAGKJDK-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 165.23 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.66
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride?

The IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride (CID 158444575) is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride.

What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride?

The canonical SMILES for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cs1.Cl.

What is the InChIKey of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride?

The InChIKey is JLPMVAYWAGKJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2.C23H21N3O3S2.ClH/c1-17-27-23(16-33-17)22-15-28(34(29,30)20-5-3-2-4-6-20)24-21(22)13-19(14-26-24)18-7-9-25(10-8-18)31-11-12-32-25;1-15-25-22(14-30-15)21-13-26(31(28,29)19-5-3-2-4-6-19)23-20(21)11-17(12-24-23)16-7-9-18(27)10-8-16;/h2-6,13-16,18H,7-12H2,1H3;2-6,11-14,16H,7-10H2,1H3;1H.

What are the key properties of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride?

4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride has a molecular weight of 983.66 g/mol, XLogP of 10.46, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole;4-[1-(benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 158444575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).