[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

C97H118BrN12O15S4Si+ — CID 158779203

IUPAC[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
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4c3ccc[n+]4O)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.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(COCC[Si](C)(C)C)c4ncccc34)CC2)cc1
InChIInChI=1S/C28H28BrN3O4S.C27H39N3O4SSi.C21H25N3O4S.C21H25N3O3S/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;1-21(2)34-23-8-10-24(11-9-23)35(31,32)30-15-12-22(13-16-30)26-19-29(20-33-17-18-36(3,4)5)27-25(26)7-6-14-28-27;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;6-11,14,19,21-22H,12-13,15-18,20H2,1-5H3;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)/p+1
InChIKeyISYACKKEVPZPFN-UHFFFAOYSA-O
MW1928.34 g/mol
LogP18.51
Rot. Bonds26

About [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

[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 (PubChem CID 158779203) has the molecular formula C97H118BrN12O15S4Si+ and a molecular weight of 1928.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158779203
Molecular FormulaC97H118BrN12O15S4Si+
Molecular Weight1928.34 g/mol
Exact Mass1925.67
IUPAC Name[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
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4c3ccc[n+]4O)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.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(COCC[Si](C)(C)C)c4ncccc34)CC2)cc1
InChIInChI=1S/C28H28BrN3O4S.C27H39N3O4SSi.C21H25N3O4S.C21H25N3O3S/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;1-21(2)34-23-8-10-24(11-9-23)35(31,32)30-15-12-22(13-16-30)26-19-29(20-33-17-18-36(3,4)5)27-25(26)7-6-14-28-27;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;6-11,14,19,21-22H,12-13,15-18,20H2,1-5H3;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)/p+1
InChIKeyISYACKKEVPZPFN-UHFFFAOYSA-O
XLogP18.51
TPSA316.96 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001928.34
LogP ≤ 518.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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]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 with MolForge

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Related Compounds

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
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
tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate;methane;1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[(3-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane;trimethyl-[2-[[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 161312244

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3c[nH]c4c3ccc[n+]4O)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.CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(COCC[Si](C)(C)C)c4ncccc34)CC2)cc1.
What is the InChIKey of [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?
The InChIKey is ISYACKKEVPZPFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28BrN3O4S.C27H39N3O4SSi.C21H25N3O4S.C21H25N3O3S/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;1-21(2)34-23-8-10-24(11-9-23)35(31,32)30-15-12-22(13-16-30)26-19-29(20-33-17-18-36(3,4)5)27-25(26)7-6-14-28-27;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;6-11,14,19,21-22H,12-13,15-18,20H2,1-5H3;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)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 1928.34 g/mol, XLogP of 18.51, 26 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158779203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).