4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde

C85H115BBr2ClN17O15SSi3 — CID 157066033

About 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde

4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde (PubChem CID 157066033) has the molecular formula C85H115BBr2ClN17O15SSi3 and a molecular weight of 1937.36 g/mol. Its IUPAC name is 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde
• PubChem CID: 157066033
• Molecular Formula: C85H115BBr2ClN17O15SSi3
• Molecular Weight: 1937.36 g/mol
• Exact Mass: 1933.59
• IUPAC Name: 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde
• SMILES: C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cc1C=O.CC(C)(C)OC(=O)n1cc(Br)cc1C=O.CCS(=O)(=O)N1CC(=CC#N)C1.C[Si](C)(C)CCOCn1ccc2c(-c3c[nH]c(C=O)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.O=Cc1cc(Br)c[nH]1.[C-]#[N+]c1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)c[nH]1
• InChI: InChI=1S/C17H21N5OSi.C17H22N4O2Si.C16H24BNO5.C12H18ClN3OSi.C10H12BrNO3.C7H10N2O2S.C5H4BrNO.CH4/c1-18-15-9-13(10-19-15)16-14-5-6-22(17(14)21-11-20-16)12-23-7-8-24(2,3)4;1-24(2,3)7-6-23-12-21-5-4-15-16(19-11-20-17(15)21)13-8-14(10-22)18-9-13;1-14(2,3)21-13(20)18-9-11(8-12(18)10-19)17-22-15(4,5)16(6,7)23-17;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-2-12(10,11)9-5-7(6-9)3-4-8;6-4-1-5(3-8)7-2-4;/h5-6,9-11,19H,7-8,12H2,2-4H3;4-5,8-11,18H,6-7,12H2,1-3H3;8-10H,1-7H3;4-5,8H,6-7,9H2,1-3H3;4-6H,1-3H3;3H,2,5-6H2,1H3;1-3,7H;1H4
• InChIKey: ABWPWYJMFVWWFL-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 381.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.36
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde?

The IUPAC name of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde (CID 157066033) is 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde.

What is the SMILES notation for 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde?

The canonical SMILES for 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde is C.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cc1C=O.CC(C)(C)OC(=O)n1cc(Br)cc1C=O.CCS(=O)(=O)N1CC(=CC#N)C1.C[Si](C)(C)CCOCn1ccc2c(-c3c[nH]c(C=O)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.O=Cc1cc(Br)c[nH]1.[C-]#[N+]c1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)c[nH]1.

What is the InChIKey of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde?

The InChIKey is ABWPWYJMFVWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OSi.C17H22N4O2Si.C16H24BNO5.C12H18ClN3OSi.C10H12BrNO3.C7H10N2O2S.C5H4BrNO.CH4/c1-18-15-9-13(10-19-15)16-14-5-6-22(17(14)21-11-20-16)12-23-7-8-24(2,3)4;1-24(2,3)7-6-23-12-21-5-4-15-16(19-11-20-17(15)21)13-8-14(10-22)18-9-13;1-14(2,3)21-13(20)18-9-11(8-12(18)10-19)17-22-15(4,5)16(6,7)23-17;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13;1-2-12(10,11)9-5-7(6-9)3-4-8;6-4-1-5(3-8)7-2-4;/h5-6,9-11,19H,7-8,12H2,2-4H3;4-5,8-11,18H,6-7,12H2,1-3H3;8-10H,1-7H3;4-5,8H,6-7,9H2,1-3H3;4-6H,1-3H3;3H,2,5-6H2,1H3;1-3,7H;1H4.

What are the key properties of 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde?

4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 1937.36 g/mol, XLogP of 18.79, 24 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-pyrrole-2-carbaldehyde;tert-butyl 4-bromo-2-formylpyrrole-1-carboxylate;tert-butyl 2-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[[4-(5-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 157066033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).