(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate

C93H82Br2F4N8O18 — CID 158133693

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 158133693) has the molecular formula C93H82Br2F4N8O18 and a molecular weight of 1835.52 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 158133693
• Molecular Formula: C93H82Br2F4N8O18
• Molecular Weight: 1835.52 g/mol
• Exact Mass: 1832.40
• IUPAC Name: (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Oc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(-c4ccccc4)cc23)c1F.CC(C)(C)OC(=O)Oc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(Br)cc23)c1F.CC(C)(C)OC(=O)n1cc(C(=O)c2cccc(O)c2F)c2cc(-c3ccccc3)cnc21.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C30H29FN2O6.C25H21FN2O4.C24H24BrFN2O6.C14H8BrFN2O2/c1-29(2,3)38-27(35)33-17-22(21-15-19(16-32-26(21)33)18-11-8-7-9-12-18)25(34)20-13-10-14-23(24(20)31)37-28(36)39-30(4,5)6;1-25(2,3)32-24(31)28-14-19(22(30)17-10-7-11-20(29)21(17)26)18-12-16(13-27-23(18)28)15-8-5-4-6-9-15;1-23(2,3)33-21(30)28-12-16(15-10-13(25)11-27-20(15)28)19(29)14-8-7-9-17(18(14)26)32-22(31)34-24(4,5)6;15-7-4-9-10(6-18-14(9)17-5-7)13(20)8-2-1-3-11(19)12(8)16/h7-17H,1-6H3;4-14,29H,1-3H3;7-12H,1-6H3;1-6,19H,(H,17,18)
• InChIKey: FTBWNTBKLPHMGZ-UHFFFAOYSA-N
• XLogP: 22.40
• TPSA: 340.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.52
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate (CID 158133693) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)Oc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(-c4ccccc4)cc23)c1F.CC(C)(C)OC(=O)Oc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(Br)cc23)c1F.CC(C)(C)OC(=O)n1cc(C(=O)c2cccc(O)c2F)c2cc(-c3ccccc3)cnc21.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(Br)cc12.

What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is FTBWNTBKLPHMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O6.C25H21FN2O4.C24H24BrFN2O6.C14H8BrFN2O2/c1-29(2,3)38-27(35)33-17-22(21-15-19(16-32-26(21)33)18-11-8-7-9-12-18)25(34)20-13-10-14-23(24(20)31)37-28(36)39-30(4,5)6;1-25(2,3)32-24(31)28-14-19(22(30)17-10-7-11-20(29)21(17)26)18-12-16(13-27-23(18)28)15-8-5-4-6-9-15;1-23(2,3)33-21(30)28-12-16(15-10-13(25)11-27-20(15)28)19(29)14-8-7-9-17(18(14)26)32-22(31)34-24(4,5)6;15-7-4-9-10(6-18-14(9)17-5-7)13(20)8-2-1-3-11(19)12(8)16/h7-17H,1-6H3;4-14,29H,1-3H3;7-12H,1-6H3;1-6,19H,(H,17,18).

What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 1835.52 g/mol, XLogP of 22.40, 12 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;tert-butyl 5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-hydroxybenzoyl)-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 158133693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).