ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C23H22FN5O3 — CID 154689165

About ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 154689165) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
• PubChem CID: 154689165
• Molecular Formula: C23H22FN5O3
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.17
• IUPAC Name: ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
• SMILES: CCOC(=O)N1Cc2nc(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)[nH]c2C1
• InChI: InChI=1S/C23H22FN5O3/c1-3-12-8-20(30)16(24)9-15(12)13-5-6-14-17(7-13)27-28-21(14)22-25-18-10-29(11-19(18)26-22)23(31)32-4-2/h5-9,30H,3-4,10-11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: PKEKBQNIURZGAO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 107.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?

The IUPAC name of ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 154689165) is ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CCOC(=O)N1Cc2nc(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)[nH]c2C1.

What is the InChIKey of ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?

The InChIKey is PKEKBQNIURZGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-3-12-8-20(30)16(24)9-15(12)13-5-6-14-17(7-13)27-28-21(14)22-25-18-10-29(11-19(18)26-22)23(31)32-4-2/h5-9,30H,3-4,10-11H2,1-2H3,(H,25,26)(H,27,28).

What are the key properties of ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?

ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 154689165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).