ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate

C36H40F2N4O5 — CID 175967992

About ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate

ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 175967992) has the molecular formula C36H40F2N4O5 and a molecular weight of 646.74 g/mol. Its IUPAC name is ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate
• PubChem CID: 175967992
• Molecular Formula: C36H40F2N4O5
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.30
• IUPAC Name: ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c([C@H](O)CCN4CCOCC4)nn(C)c3C)c(F)ccc2c1CCCOc1cccc2cc(F)ccc12
• InChI: InChI=1S/C36H40F2N4O5/c1-4-46-36(44)34-26(8-6-18-47-30-9-5-7-23-21-24(37)10-11-25(23)30)27-12-13-28(38)32(33(27)39-34)31-22(2)41(3)40-35(31)29(43)14-15-42-16-19-45-20-17-42/h5,7,9-13,21,29,39,43H,4,6,8,14-20H2,1-3H3/t29-/m1/s1
• InChIKey: HTXRLEDOCVVWKA-GDLZYMKVSA-N
• XLogP: 6.25
• TPSA: 101.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate (CID 175967992) is ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c([C@H](O)CCN4CCOCC4)nn(C)c3C)c(F)ccc2c1CCCOc1cccc2cc(F)ccc12.

What is the InChIKey of ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate?

The InChIKey is HTXRLEDOCVVWKA-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H40F2N4O5/c1-4-46-36(44)34-26(8-6-18-47-30-9-5-7-23-21-24(37)10-11-25(23)30)27-12-13-28(38)32(33(27)39-34)31-22(2)41(3)40-35(31)29(43)14-15-42-16-19-45-20-17-42/h5,7,9-13,21,29,39,43H,4,6,8,14-20H2,1-3H3/t29-/m1/s1.

What are the key properties of ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate?

ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 646.74 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 175967992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).