5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

C93H84Br3F9I2N12O15 — CID 161356981

About 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (PubChem CID 161356981) has the molecular formula C93H84Br3F9I2N12O15 and a molecular weight of 2274.27 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• PubChem CID: 161356981
• Molecular Formula: C93H84Br3F9I2N12O15
• Molecular Weight: 2274.27 g/mol
• Exact Mass: 2270.17
• IUPAC Name: 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• SMILES: Brc1cnc2[nH]cc(I)c2c1.Brc1cnc2c(c1)c(I)cn2C1CCOCC1.CCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCOCC1.CCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)OC)cc1OC(F)(F)F)cn2C1CCOCC1.COC(=O)c1ccc(-c2cn(C3CCOCC3)c3ncc(Br)cc23)c(OC(F)(F)F)c1
• InChI: InChI=1S/C27H26F3N3O5.C26H24F3N3O5.C21H18BrF3N2O4.C12H12BrIN2O.C7H4BrIN2/c1-4-22-24(15(2)32-38-22)17-11-20-21(14-33(25(20)31-13-17)18-7-9-36-10-8-18)19-6-5-16(26(34)35-3)12-23(19)37-27(28,29)30;1-3-21-23(14(2)31-37-21)16-10-19-20(13-32(24(19)30-12-16)17-6-8-35-9-7-17)18-5-4-15(25(33)34)11-22(18)36-26(27,28)29;1-29-20(28)12-2-3-15(18(8-12)31-21(23,24)25)17-11-27(14-4-6-30-7-5-14)19-16(17)9-13(22)10-26-19;13-8-5-10-11(14)7-16(12(10)15-6-8)9-1-3-17-4-2-9;8-4-1-5-6(9)3-11-7(5)10-2-4/h5-6,11-14,18H,4,7-10H2,1-3H3;4-5,10-13,17H,3,6-9H2,1-2H3,(H,33,34);2-3,8-11,14H,4-7H2,1H3;5-7,9H,1-4H2;1-3H,(H,10,11)
• InChIKey: VORFUCLWGSDBDY-UHFFFAOYSA-N
• XLogP: 24.63
• TPSA: 306.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.27
LogP ≤ 5	24.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The IUPAC name of 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (CID 161356981) is 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

What is the SMILES notation for 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The canonical SMILES for 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is Brc1cnc2[nH]cc(I)c2c1.Brc1cnc2c(c1)c(I)cn2C1CCOCC1.CCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCOCC1.CCc1onc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)OC)cc1OC(F)(F)F)cn2C1CCOCC1.COC(=O)c1ccc(-c2cn(C3CCOCC3)c3ncc(Br)cc23)c(OC(F)(F)F)c1.

What is the InChIKey of 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The InChIKey is VORFUCLWGSDBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5.C26H24F3N3O5.C21H18BrF3N2O4.C12H12BrIN2O.C7H4BrIN2/c1-4-22-24(15(2)32-38-22)17-11-20-21(14-33(25(20)31-13-17)18-7-9-36-10-8-18)19-6-5-16(26(34)35-3)12-23(19)37-27(28,29)30;1-3-21-23(14(2)31-37-21)16-10-19-20(13-32(24(19)30-12-16)17-6-8-35-9-7-17)18-5-4-15(25(33)34)11-22(18)36-26(27,28)29;1-29-20(28)12-2-3-15(18(8-12)31-21(23,24)25)17-11-27(14-4-6-30-7-5-14)19-16(17)9-13(22)10-26-19;13-8-5-10-11(14)7-16(12(10)15-6-8)9-1-3-17-4-2-9;8-4-1-5-6(9)3-11-7(5)10-2-4/h5-6,11-14,18H,4,7-10H2,1-3H3;4-5,10-13,17H,3,6-9H2,1-2H3,(H,33,34);2-3,8-11,14H,4-7H2,1H3;5-7,9H,1-4H2;1-3H,(H,10,11).

What are the key properties of 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate has a molecular weight of 2274.27 g/mol, XLogP of 24.63, 17 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 161356981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).