tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate

C38H45N4O8P — CID 68843358

About tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate

tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate (PubChem CID 68843358) has the molecular formula C38H45N4O8P and a molecular weight of 716.77 g/mol. Its IUPAC name is tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate
• PubChem CID: 68843358
• Molecular Formula: C38H45N4O8P
• Molecular Weight: 716.77 g/mol
• Exact Mass: 716.30
• IUPAC Name: tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1nc(-c2cc3cc(OCCN4CCOCC4)ccc3n2C(=O)OC(C)(C)C)c2cc(OP(C)(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C38H45N4O8P/c1-37(2,3)48-35(43)41-31-15-13-27(47-22-19-40-17-20-46-21-18-40)23-26(31)24-33(41)34-30-25-28(50-51(7,45)29-11-9-8-10-12-29)14-16-32(30)42(39-34)36(44)49-38(4,5)6/h8-16,23-25H,17-22H2,1-7H3
• InChIKey: ZDRQZVNRSJZFBB-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 123.35 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.77
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate (CID 68843358) is tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cc3cc(OCCN4CCOCC4)ccc3n2C(=O)OC(C)(C)C)c2cc(OP(C)(=O)c3ccccc3)ccc21.

What is the InChIKey of tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate?

The InChIKey is ZDRQZVNRSJZFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N4O8P/c1-37(2,3)48-35(43)41-31-15-13-27(47-22-19-40-17-20-46-21-18-40)23-26(31)24-33(41)34-30-25-28(50-51(7,45)29-11-9-8-10-12-29)14-16-32(30)42(39-34)36(44)49-38(4,5)6/h8-16,23-25H,17-22H2,1-7H3.

What are the key properties of tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate?

tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate has a molecular weight of 716.77 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[methyl(phenyl)phosphoryl]oxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate is sourced from PubChem (CID 68843358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).