6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol

C21H18ClFN4O2 — CID 166571949

About 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol

6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol (PubChem CID 166571949) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
• PubChem CID: 166571949
• Molecular Formula: C21H18ClFN4O2
• Molecular Weight: 412.85 g/mol
• Exact Mass: 412.11
• IUPAC Name: 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
• SMILES: COc1cccc(F)c1-c1cc2c(/C(C)=N/c3cnn(C)c3)c(O)[nH]c2cc1Cl
• InChI: InChI=1S/C21H18ClFN4O2/c1-11(25-12-9-24-27(2)10-12)19-14-7-13(15(22)8-17(14)26-21(19)28)20-16(23)5-4-6-18(20)29-3/h4-10,26,28H,1-3H3/b25-11+
• InChIKey: SHHBSAJVGFXUCJ-OPEKNORGSA-N
• XLogP: 5.22
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.85
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?

The IUPAC name of 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol (CID 166571949) is 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol.

What is the SMILES notation for 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?

The canonical SMILES for 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol is COc1cccc(F)c1-c1cc2c(/C(C)=N/c3cnn(C)c3)c(O)[nH]c2cc1Cl.

What is the InChIKey of 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?

The InChIKey is SHHBSAJVGFXUCJ-OPEKNORGSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-11(25-12-9-24-27(2)10-12)19-14-7-13(15(22)8-17(14)26-21(19)28)20-16(23)5-4-6-18(20)29-3/h4-10,26,28H,1-3H3/b25-11+.

What are the key properties of 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol?

6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol has a molecular weight of 412.85 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-methylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 166571949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).