3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole

C29H25FN4 — CID 145253693

About 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole

3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole (PubChem CID 145253693) has the molecular formula C29H25FN4 and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
• PubChem CID: 145253693
• Molecular Formula: C29H25FN4
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.21
• IUPAC Name: 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
• SMILES: C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C29H25FN4/c1-5-6-24(21-9-17(2)11-23(30)12-21)25-14-28(32-19(25)4)29-26-13-20(7-8-27(26)33-34-29)22-10-18(3)15-31-16-22/h5-16,32H,1H2,2-4H3,(H,33,34)/b24-6-
• InChIKey: LGKFWJDVXVOJGQ-UMDHDWCXSA-N
• XLogP: 7.30
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	7.30
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-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?

The IUPAC name of 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole (CID 145253693) is 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole.

What is the SMILES notation for 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?

The canonical SMILES for 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole is C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(C)c4)cc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?

The InChIKey is LGKFWJDVXVOJGQ-UMDHDWCXSA-N. The full InChI is InChI=1S/C29H25FN4/c1-5-6-24(21-9-17(2)11-23(30)12-21)25-14-28(32-19(25)4)29-26-13-20(7-8-27(26)33-34-29)22-10-18(3)15-31-16-22/h5-16,32H,1H2,2-4H3,(H,33,34)/b24-6-.

What are the key properties of 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole?

3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole has a molecular weight of 448.55 g/mol, XLogP of 7.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 145253693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).