5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C₈₄H₇₈N₁₀O₁₀S — CID 158972418

About 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158972418) has the molecular formula C₈₄H₇₈N₁₀O₁₀S and a molecular weight of 1419.67 g/mol. Its IUPAC name is 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158972418
• Molecular Formula: C₈₄H₇₈N₁₀O₁₀S
• Molecular Weight: 1419.67 g/mol
• Exact Mass: 1418.56
• IUPAC Name: 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)ccc21.CS(=O)(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.N#Cc1cc(-c2ccnc3[nH]c(C4=CC5CCC4C5)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C32H30N4O4.C26H23N3O4S.C26H25N3O2/c1-32(2,3)40-31(37)36-13-9-22-17-21(4-6-28(22)36)27-18-26-25(8-12-34-30(26)35-27)20-5-7-29(23(16-20)19-33)39-24-10-14-38-15-11-24;1-34(30,31)21-5-2-17(3-6-21)24-15-23-22(8-11-28-26(23)29-24)18-4-7-25(19(14-18)16-27)33-20-9-12-32-13-10-20;27-15-19-13-18(3-4-25(19)31-20-6-9-30-10-7-20)21-5-8-28-26-23(21)14-24(29-26)22-12-16-1-2-17(22)11-16/h4-9,12-13,16-18,24H,10-11,14-15H2,1-3H3,(H,34,35);2-8,11,14-15,20H,9-10,12-13H2,1H3,(H,28,29);3-5,8,12-14,16-17,20H,1-2,6-7,9-11H2,(H,28,29)
• InChIKey: JNZBSNBXEHBBDO-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 278.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.67
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158972418) is 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)ccc21.CS(=O)(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.N#Cc1cc(-c2ccnc3[nH]c(C4=CC5CCC4C5)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is JNZBSNBXEHBBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4.C26H23N3O4S.C26H25N3O2/c1-32(2,3)40-31(37)36-13-9-22-17-21(4-6-28(22)36)27-18-26-25(8-12-34-30(26)35-27)20-5-7-29(23(16-20)19-33)39-24-10-14-38-15-11-24;1-34(30,31)21-5-2-17(3-6-21)24-15-23-22(8-11-28-26(23)29-24)18-4-7-25(19(14-18)16-27)33-20-9-12-32-13-10-20;27-15-19-13-18(3-4-25(19)31-20-6-9-30-10-7-20)21-5-8-28-26-23(21)14-24(29-26)22-12-16-1-2-17(22)11-16/h4-9,12-13,16-18,24H,10-11,14-15H2,1-3H3,(H,34,35);2-8,11,14-15,20H,9-10,12-13H2,1H3,(H,28,29);3-5,8,12-14,16-17,20H,1-2,6-7,9-11H2,(H,28,29).

What are the key properties of 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1419.67 g/mol, XLogP of 17.27, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158972418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158972418 — identifiers, structure, computed properties (public domain)

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