ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

C28H29FN4O4 — CID 170559414

About ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559414) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170559414
• Molecular Formula: C28H29FN4O4
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.22
• IUPAC Name: ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3cccc(/C(N)=N/O)c3F)cc12
• InChI: InChI=1S/C28H29FN4O4/c1-4-36-26(34)15-19-8-5-6-11-25(19)37-16-23-22-14-18(12-13-24(22)33(31-23)17(2)3)20-9-7-10-21(27(20)29)28(30)32-35/h5-14,17,35H,4,15-16H2,1-3H3,(H2,30,32)
• InChIKey: FTUVXHGQFWYPIK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate (CID 170559414) is ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C(C)C)c2ccc(-c3cccc(/C(N)=N/O)c3F)cc12.

What is the InChIKey of ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

The InChIKey is FTUVXHGQFWYPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-4-36-26(34)15-19-8-5-6-11-25(19)37-16-23-22-14-18(12-13-24(22)33(31-23)17(2)3)20-9-7-10-21(27(20)29)28(30)32-35/h5-14,17,35H,4,15-16H2,1-3H3,(H2,30,32).

What are the key properties of ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 504.56 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).