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

C27H20Cl2N4O2 — CID 174729702

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

(Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (PubChem CID 174729702) has the molecular formula C27H20Cl2N4O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is (Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
• PubChem CID: 174729702
• Molecular Formula: C27H20Cl2N4O2
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.10
• IUPAC Name: (Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
• SMILES: N#C/C=C(\c1ccc(Cl)cc1Cl)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCC(O)C4)cc3)cc12
• InChI: InChI=1S/C27H20Cl2N4O2/c28-19-5-6-22(25(29)12-19)21(7-9-30)24-14-32-26-23(24)11-18(13-31-26)16-1-3-17(4-2-16)27(35)33-10-8-20(34)15-33/h1-7,11-14,20,34H,8,10,15H2,(H,31,32)/b21-7+
• InChIKey: PCQOSAQVUWDTCJ-QPSGOUHRSA-N
• XLogP: 5.70
• 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	5.70
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 (Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile (CID 174729702) is (Z)-3-(2,4-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 (Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-(2,4-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile is N#C/C=C(\c1ccc(Cl)cc1Cl)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCC(O)C4)cc3)cc12.

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

The InChIKey is PCQOSAQVUWDTCJ-QPSGOUHRSA-N. The full InChI is InChI=1S/C27H20Cl2N4O2/c28-19-5-6-22(25(29)12-19)21(7-9-30)24-14-32-26-23(24)11-18(13-31-26)16-1-3-17(4-2-16)27(35)33-10-8-20(34)15-33/h1-7,11-14,20,34H,8,10,15H2,(H,31,32)/b21-7+.

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

(Z)-3-(2,4-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 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(2,4-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 174729702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).