(Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine

C26H20FN5 — CID 137087435

About (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine

(Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine (PubChem CID 137087435) has the molecular formula C26H20FN5 and a molecular weight of 421.48 g/mol. Its IUPAC name is (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
• PubChem CID: 137087435
• Molecular Formula: C26H20FN5
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.17
• IUPAC Name: (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
• SMILES: C=C/N=C/C(=C\C)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)ccnc4[nH]3)c2c1
• InChI: InChI=1S/C26H20FN5/c1-3-16(15-28-4-2)17-9-10-23-21(13-17)25(32-31-23)24-14-20-18(11-12-29-26(20)30-24)19-7-5-6-8-22(19)27/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b16-3+,28-15+
• InChIKey: PQJVHIHXUKHHJR-ICLMBIPVSA-N
• XLogP: 6.53
• TPSA: 69.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

The IUPAC name of (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine (CID 137087435) is (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine.

What is the SMILES notation for (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

The canonical SMILES for (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine is C=C/N=C/C(=C\C)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)ccnc4[nH]3)c2c1.

What is the InChIKey of (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

The InChIKey is PQJVHIHXUKHHJR-ICLMBIPVSA-N. The full InChI is InChI=1S/C26H20FN5/c1-3-16(15-28-4-2)17-9-10-23-21(13-17)25(32-31-23)24-14-20-18(11-12-29-26(20)30-24)19-7-5-6-8-22(19)27/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b16-3+,28-15+.

What are the key properties of (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

(Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine has a molecular weight of 421.48 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine is sourced from PubChem (CID 137087435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).