1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate

C41H29N9O4 — CID 158171904

About 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate

1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate (PubChem CID 158171904) has the molecular formula C41H29N9O4 and a molecular weight of 711.74 g/mol. Its IUPAC name is 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate
• PubChem CID: 158171904
• Molecular Formula: C41H29N9O4
• Molecular Weight: 711.74 g/mol
• Exact Mass: 711.23
• IUPAC Name: 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(-n2ncc3ccc(-c4cccc(C(C)=O)n4)cc32)n1.[C-]#[N+]c1cccc(-n2ncc3ccc(-c4cccc(C(C)=O)n4)cc32)n1
• InChI: InChI=1S/C21H16N4O3.C20H13N5O/c1-13(26)16-5-3-6-17(23-16)14-9-10-15-12-22-25(19(15)11-14)20-8-4-7-18(24-20)21(27)28-2;1-13(26)16-5-3-6-17(23-16)14-9-10-15-12-22-25(18(15)11-14)20-8-4-7-19(21-2)24-20/h3-12H,1-2H3;3-12H,1H3
• InChIKey: FXOBSRWIKPWKAU-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 152.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.74
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate?

The IUPAC name of 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate (CID 158171904) is 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate?

The canonical SMILES for 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-n2ncc3ccc(-c4cccc(C(C)=O)n4)cc32)n1.[C-]#[N+]c1cccc(-n2ncc3ccc(-c4cccc(C(C)=O)n4)cc32)n1.

What is the InChIKey of 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate?

The InChIKey is FXOBSRWIKPWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3.C20H13N5O/c1-13(26)16-5-3-6-17(23-16)14-9-10-15-12-22-25(19(15)11-14)20-8-4-7-18(24-20)21(27)28-2;1-13(26)16-5-3-6-17(23-16)14-9-10-15-12-22-25(18(15)11-14)20-8-4-7-19(21-2)24-20/h3-12H,1-2H3;3-12H,1H3.

What are the key properties of 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate?

1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate has a molecular weight of 711.74 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-(6-isocyano-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;methyl 6-[6-(6-acetyl-2-pyridinyl)indazol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 158171904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).