6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C95H119Br2N12O14S4+ — CID 160581842

IUPAC6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC.C.C.C.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4c3ccc[n+]4O)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4nc(Br)ccc34)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(C(=O)c4ccccc4)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C28H28BrN3O4S.C21H24BrN3O3S.C21H25N3O4S.C21H25N3O3S.4CH4/c1-19(2)36-22-8-10-23(11-9-22)37(34,35)31-16-14-20(15-17-31)25-18-32(27-24(25)12-13-26(29)30-27)28(33)21-6-4-3-5-7-21;1-14(2)28-16-3-5-17(6-4-16)29(26,27)25-11-9-15(10-12-25)19-13-23-21-18(19)7-8-20(22)24-21;1-15(2)28-17-5-7-18(8-6-17)29(26,27)23-12-9-16(10-13-23)20-14-22-21-19(20)4-3-11-24(21)25;1-15(2)27-17-5-7-18(8-6-17)28(25,26)24-12-9-16(10-13-24)20-14-23-21-19(20)4-3-11-22-21;;;;/h3-13,18-20H,14-17H2,1-2H3;3-8,13-15H,9-12H2,1-2H3,(H,23,24);3-8,11,14-16,25H,9-10,12-13H2,1-2H3;3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,22,23);4*1H4/p+1
InChIKeyIZCRVQXFOVTHOH-UHFFFAOYSA-O
MW1941.14 g/mol
LogP20.03
Rot. Bonds21

About 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine

6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 160581842) has the molecular formula C95H119Br2N12O14S4+ and a molecular weight of 1941.14 g/mol. Its IUPAC name is 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID160581842
Molecular FormulaC95H119Br2N12O14S4+
Molecular Weight1941.14 g/mol
Exact Mass1937.62
IUPAC Name6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC.C.C.C.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4c3ccc[n+]4O)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4nc(Br)ccc34)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(C(=O)c4ccccc4)c4nc(Br)ccc34)CC2)cc1
InChIInChI=1S/C28H28BrN3O4S.C21H24BrN3O3S.C21H25N3O4S.C21H25N3O3S.4CH4/c1-19(2)36-22-8-10-23(11-9-22)37(34,35)31-16-14-20(15-17-31)25-18-32(27-24(25)12-13-26(29)30-27)28(33)21-6-4-3-5-7-21;1-14(2)28-16-3-5-17(6-4-16)29(26,27)25-11-9-15(10-12-25)19-13-23-21-18(19)7-8-20(22)24-21;1-15(2)28-17-5-7-18(8-6-17)29(26,27)23-12-9-16(10-13-23)20-14-22-21-19(20)4-3-11-24(21)25;1-15(2)27-17-5-7-18(8-6-17)28(25,26)24-12-9-16(10-13-24)20-14-23-21-19(20)4-3-11-22-21;;;;/h3-13,18-20H,14-17H2,1-2H3;3-8,13-15H,9-12H2,1-2H3,(H,23,24);3-8,11,14-16,25H,9-10,12-13H2,1-2H3;3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,22,23);4*1H4/p+1
InChIKeyIZCRVQXFOVTHOH-UHFFFAOYSA-O
XLogP20.03
TPSA318.59 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.14
LogP ≤ 520.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

[6-Bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone
CID 59559474
6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methyl 2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetate;6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[6-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
CID 123987998
CID 157209079
CID 157209079
CID 157761132
CID 157761132
[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 158779203
2-bromo-1,7-dihydropyrrolo[2,3-b]pyridin-6-one;2-bromo-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium;2-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-bromo-6-oxo-7-(4-propan-2-yloxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 2-bromo-6-oxo-7H-pyrrolo[2,3-b]pyridine-1-carboxylate;methane;4-methylbenzenesulfonyl chloride;1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-propan-2-yloxyphenyl)boronic acid;1H-pyrrolo[2,3-b]pyridine
CID 162266773

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 160581842) is 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine is C.C.C.C.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4c3ccc[n+]4O)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4nc(Br)ccc34)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(C(=O)c4ccccc4)c4nc(Br)ccc34)CC2)cc1.
What is the InChIKey of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IZCRVQXFOVTHOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28BrN3O4S.C21H24BrN3O3S.C21H25N3O4S.C21H25N3O3S.4CH4/c1-19(2)36-22-8-10-23(11-9-22)37(34,35)31-16-14-20(15-17-31)25-18-32(27-24(25)12-13-26(29)30-27)28(33)21-6-4-3-5-7-21;1-14(2)28-16-3-5-17(6-4-16)29(26,27)25-11-9-15(10-12-25)19-13-23-21-18(19)7-8-20(22)24-21;1-15(2)28-17-5-7-18(8-6-17)29(26,27)23-12-9-16(10-13-23)20-14-22-21-19(20)4-3-11-24(21)25;1-15(2)27-17-5-7-18(8-6-17)28(25,26)24-12-9-16(10-13-24)20-14-23-21-19(20)4-3-11-22-21;;;;/h3-13,18-20H,14-17H2,1-2H3;3-8,13-15H,9-12H2,1-2H3,(H,23,24);3-8,11,14-16,25H,9-10,12-13H2,1-2H3;3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,22,23);4*1H4/p+1.
What are the key properties of 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1941.14 g/mol, XLogP of 20.03, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]-phenylmethanone;7-hydroxy-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium;methane;3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160581842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).