3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole

C28H23FN4 — CID 137087094

About 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole

3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole (PubChem CID 137087094) has the molecular formula C28H23FN4 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole
• PubChem CID: 137087094
• Molecular Formula: C28H23FN4
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.19
• IUPAC Name: 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole
• SMILES: C=C/C=C(C)\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)ccnc4[nH]3)c2c1
• InChI: InChI=1S/C28H23FN4/c1-4-8-17(3)19(5-2)18-11-12-25-23(15-18)27(33-32-25)26-16-22-20(13-14-30-28(22)31-26)21-9-6-7-10-24(21)29/h4-16H,1H2,2-3H3,(H,30,31)(H,32,33)/b17-8-,19-5+
• InChIKey: SRMZODMRMFEATB-HHZGQJEWSA-N
• XLogP: 7.45
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole?

The IUPAC name of 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole (CID 137087094) is 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole.

What is the SMILES notation for 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole?

The canonical SMILES for 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole is C=C/C=C(C)\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccccc5F)ccnc4[nH]3)c2c1.

What is the InChIKey of 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole?

The InChIKey is SRMZODMRMFEATB-HHZGQJEWSA-N. The full InChI is InChI=1S/C28H23FN4/c1-4-8-17(3)19(5-2)18-11-12-25-23(15-18)27(33-32-25)26-16-22-20(13-14-30-28(22)31-26)21-9-6-7-10-24(21)29/h4-16H,1H2,2-3H3,(H,30,31)(H,32,33)/b17-8-,19-5+.

What are the key properties of 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole?

3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole has a molecular weight of 434.52 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazole is sourced from PubChem (CID 137087094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).