4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C92H120BBr3N22O10S2Si4 — CID 157110699

About 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 157110699) has the molecular formula C92H120BBr3N22O10S2Si4 and a molecular weight of 2121.12 g/mol. Its IUPAC name is 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 157110699
• Molecular Formula: C92H120BBr3N22O10S2Si4
• Molecular Weight: 2121.12 g/mol
• Exact Mass: 2116.57
• IUPAC Name: 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: Brc1ccnc2[nH]ccc12.CC1(C)OB(c2ccnc3c2ccn3COCC[Si](C)(C)C)OC1(C)C.C[Si](C)(C)CCOCn1ccc2c(Br)ccnc21.[C-]#[N+]C1=NCC=C1Br.[C-]#[N+]C=C1CN(S(=O)(=O)CC)C1.[C-]#[N+]c1[nH]ncc1-c1ccnc2c1ccn2COCC[Si](C)(C)C.[C-]#[N+]c1nn(C2(CC#N)CN(S(=O)(=O)CC)C2)cc1-c1ccnc2c1ccn2COCC[Si](C)(C)C
• InChI: InChI=1S/C24H31N7O3SSi.C19H31BN2O3Si.C17H21N5OSi.C13H19BrN2OSi.C7H5BrN2.C7H10N2O2S.C5H3BrN2/c1-6-35(32,33)30-16-24(17-30,9-10-25)31-15-21(22(26-2)28-31)19-7-11-27-23-20(19)8-12-29(23)18-34-13-14-36(3,4)5;1-18(2)19(3,4)25-20(24-18)16-8-10-21-17-15(16)9-11-22(17)14-23-12-13-26(5,6)7;1-18-16-15(11-20-21-16)13-5-7-19-17-14(13)6-8-22(17)12-23-9-10-24(2,3)4;1-18(2,3)9-8-17-10-16-7-5-11-12(14)4-6-15-13(11)16;8-6-2-4-10-7-5(6)1-3-9-7;1-3-12(10,11)9-5-7(6-9)4-8-2;1-7-5-4(6)2-3-8-5/h7-8,11-12,15H,6,9,13-14,16-18H2,1,3-5H3;8-11H,12-14H2,1-7H3;5-8,11H,9-10,12H2,2-4H3,(H,20,21);4-7H,8-10H2,1-3H3;1-4H,(H,9,10);4H,3,5-6H2,1H3;2H,3H2
• InChIKey: AGUVRRIZJOPHGB-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 330.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.12
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 157110699) is 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is Brc1ccnc2[nH]ccc12.CC1(C)OB(c2ccnc3c2ccn3COCC[Si](C)(C)C)OC1(C)C.C[Si](C)(C)CCOCn1ccc2c(Br)ccnc21.[C-]#[N+]C1=NCC=C1Br.[C-]#[N+]C=C1CN(S(=O)(=O)CC)C1.[C-]#[N+]c1[nH]ncc1-c1ccnc2c1ccn2COCC[Si](C)(C)C.[C-]#[N+]c1nn(C2(CC#N)CN(S(=O)(=O)CC)C2)cc1-c1ccnc2c1ccn2COCC[Si](C)(C)C.

What is the InChIKey of 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is AGUVRRIZJOPHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3SSi.C19H31BN2O3Si.C17H21N5OSi.C13H19BrN2OSi.C7H5BrN2.C7H10N2O2S.C5H3BrN2/c1-6-35(32,33)30-16-24(17-30,9-10-25)31-15-21(22(26-2)28-31)19-7-11-27-23-20(19)8-12-29(23)18-34-13-14-36(3,4)5;1-18(2)19(3,4)25-20(24-18)16-8-10-21-17-15(16)9-11-22(17)14-23-12-13-26(5,6)7;1-18-16-15(11-20-21-16)13-5-7-19-17-14(13)6-8-22(17)12-23-9-10-24(2,3)4;1-18(2,3)9-8-17-10-16-7-5-11-12(14)4-6-15-13(11)16;8-6-2-4-10-7-5(6)1-3-9-7;1-3-12(10,11)9-5-7(6-9)4-8-2;1-7-5-4(6)2-3-8-5/h7-8,11-12,15H,6,9,13-14,16-18H2,1,3-5H3;8-11H,12-14H2,1-7H3;5-8,11H,9-10,12H2,2-4H3,(H,20,21);4-7H,8-10H2,1-3H3;1-4H,(H,9,10);4H,3,5-6H2,1H3;2H,3H2.

What are the key properties of 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 2121.12 g/mol, XLogP of 20.46, 29 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-isocyano-2H-pyrrole;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;1-ethylsulfonyl-3-(isocyanomethylidene)azetidine;2-[1-ethylsulfonyl-3-[3-isocyano-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(5-isocyano-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 157110699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).