1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone

C102H110Br2ClF3N12O13S — CID 158435558

About 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone

1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone (PubChem CID 158435558) has the molecular formula C102H110Br2ClF3N12O13S and a molecular weight of 1996.39 g/mol. Its IUPAC name is 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone
• PubChem CID: 158435558
• Molecular Formula: C102H110Br2ClF3N12O13S
• Molecular Weight: 1996.39 g/mol
• Exact Mass: 1992.60
• IUPAC Name: 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone
• SMILES: CC(=O)c1ccc2c(cnn2Cc2cc(S(C)(=O)=O)ccc2OCC(C)C)c1.CC(=O)c1cnc2c(ccn2Cc2cc(Br)ccc2OCC(C)C)c1.CC(=O)c1cnc2c(cnn2Cc2cc(Cl)ccc2OCC(C)C)c1.CC(=O)c1cnc2c(cnn2Cc2cc(OC(F)(F)F)ccc2OCC(C)C)c1.CCC(CC)COc1ccc(Br)cc1Cn1ccc2cc(C(C)=O)cnc21
• InChI: InChI=1S/C22H25BrN2O2.C21H24N2O4S.C20H21BrN2O2.C20H20F3N3O3.C19H20ClN3O2/c1-4-16(5-2)14-27-21-7-6-20(23)11-19(21)13-25-9-8-17-10-18(15(3)26)12-24-22(17)25;1-14(2)13-27-21-8-6-19(28(4,25)26)10-18(21)12-23-20-7-5-16(15(3)24)9-17(20)11-22-23;1-13(2)12-25-19-5-4-18(21)9-17(19)11-23-7-6-15-8-16(14(3)24)10-22-20(15)23;1-12(2)11-28-18-5-4-17(29-20(21,22)23)7-16(18)10-26-19-15(9-25-26)6-14(8-24-19)13(3)27;1-12(2)11-25-18-5-4-17(20)7-16(18)10-23-19-15(9-22-23)6-14(8-21-19)13(3)24/h6-12,16H,4-5,13-14H2,1-3H3;5-11,14H,12-13H2,1-4H3;4-10,13H,11-12H2,1-3H3;4-9,12H,10-11H2,1-3H3;4-9,12H,10-11H2,1-3H3
• InChIKey: HCEIRKAVFMKHKF-UHFFFAOYSA-N
• XLogP: 23.66
• TPSA: 289.75 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.39
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone (CID 158435558) is 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone is CC(=O)c1ccc2c(cnn2Cc2cc(S(C)(=O)=O)ccc2OCC(C)C)c1.CC(=O)c1cnc2c(ccn2Cc2cc(Br)ccc2OCC(C)C)c1.CC(=O)c1cnc2c(cnn2Cc2cc(Cl)ccc2OCC(C)C)c1.CC(=O)c1cnc2c(cnn2Cc2cc(OC(F)(F)F)ccc2OCC(C)C)c1.CCC(CC)COc1ccc(Br)cc1Cn1ccc2cc(C(C)=O)cnc21.

What is the InChIKey of 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone?

The InChIKey is HCEIRKAVFMKHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2.C21H24N2O4S.C20H21BrN2O2.C20H20F3N3O3.C19H20ClN3O2/c1-4-16(5-2)14-27-21-7-6-20(23)11-19(21)13-25-9-8-17-10-18(15(3)26)12-24-22(17)25;1-14(2)13-27-21-8-6-19(28(4,25)26)10-18(21)12-23-20-7-5-16(15(3)24)9-17(20)11-22-23;1-13(2)12-25-19-5-4-18(21)9-17(19)11-23-7-6-15-8-16(14(3)24)10-22-20(15)23;1-12(2)11-28-18-5-4-17(29-20(21,22)23)7-16(18)10-26-19-15(9-25-26)6-14(8-24-19)13(3)27;1-12(2)11-25-18-5-4-17(20)7-16(18)10-23-19-15(9-22-23)6-14(8-21-19)13(3)24/h6-12,16H,4-5,13-14H2,1-3H3;5-11,14H,12-13H2,1-4H3;4-10,13H,11-12H2,1-3H3;4-9,12H,10-11H2,1-3H3;4-9,12H,10-11H2,1-3H3.

What are the key properties of 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone?

1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone has a molecular weight of 1996.39 g/mol, XLogP of 23.66, 34 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158435558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).