2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

C27H20Cl2N4O2 — CID 123717848

About 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile

2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (PubChem CID 123717848) has the molecular formula C27H20Cl2N4O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
• PubChem CID: 123717848
• Molecular Formula: C27H20Cl2N4O2
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.10
• IUPAC Name: 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCC(O)C4)cc3)cc12)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H20Cl2N4O2/c28-23-2-1-3-24(29)25(23)18(12-30)10-20-14-32-26-22(20)11-19(13-31-26)16-4-6-17(7-5-16)27(35)33-9-8-21(34)15-33/h1-7,10-11,13-14,21,34H,8-9,15H2,(H,31,32)
• InChIKey: ABYJDUJVAKDYTJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 93.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (CID 123717848) is 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is N#CC(=Cc1c[nH]c2ncc(-c3ccc(C(=O)N4CCC(O)C4)cc3)cc12)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?

The InChIKey is ABYJDUJVAKDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O2/c28-23-2-1-3-24(29)25(23)18(12-30)10-20-14-32-26-22(20)11-19(13-31-26)16-4-6-17(7-5-16)27(35)33-9-8-21(34)15-33/h1-7,10-11,13-14,21,34H,8-9,15H2,(H,31,32).

What are the key properties of 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?

2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile has a molecular weight of 503.39 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 123717848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).