ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C25H28BrN4O7P — CID 137386111

About ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 137386111) has the molecular formula C25H28BrN4O7P and a molecular weight of 607.40 g/mol. Its IUPAC name is ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 137386111
• Molecular Formula: C25H28BrN4O7P
• Molecular Weight: 607.40 g/mol
• Exact Mass: 606.09
• IUPAC Name: ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cn(COP(O)O)nc13)c1cc(Br)ccc1O2
• InChI: InChI=1S/C25H28BrN4O7P/c1-2-35-24(32)29-10-8-25(9-11-29)13-20(19-12-17(26)6-7-21(19)37-25)27-23(31)18-5-3-4-16-14-30(28-22(16)18)15-36-38(33)34/h3-7,12,14,20,33-34H,2,8-11,13,15H2,1H3,(H,27,31)
• InChIKey: KPJFNEQZKOTBBT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 135.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.40
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 137386111) is ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cn(COP(O)O)nc13)c1cc(Br)ccc1O2.

What is the InChIKey of ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The InChIKey is KPJFNEQZKOTBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN4O7P/c1-2-35-24(32)29-10-8-25(9-11-29)13-20(19-12-17(26)6-7-21(19)37-25)27-23(31)18-5-3-4-16-14-30(28-22(16)18)15-36-38(33)34/h3-7,12,14,20,33-34H,2,8-11,13,15H2,1H3,(H,27,31).

What are the key properties of ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 607.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-4-[[2-(dihydroxyphosphanyloxymethyl)indazole-7-carbonyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 137386111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).