tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate

C24H28N4O6 — CID 23134605

IUPACtert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H28N4O6/c1-23(2,3)33-21(29)25-13-15-7-9-16(10-8-15)17-11-12-19-18(20(17)28(31)32)14-26-27(19)22(30)34-24(4,5)6/h7-12,14H,13H2,1-6H3,(H,25,29)
InChIKeyVGDRJQULRTZAIZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate

tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate (PubChem CID 23134605) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate
PubChem CID23134605
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H28N4O6/c1-23(2,3)33-21(29)25-13-15-7-9-16(10-8-15)17-11-12-19-18(20(17)28(31)32)14-26-27(19)22(30)34-24(4,5)6/h7-12,14H,13H2,1-6H3,(H,25,29)
InChIKeyVGDRJQULRTZAIZ-UHFFFAOYSA-N
XLogP5.42
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate (CID 23134605) is tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate?
The InChIKey is VGDRJQULRTZAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-23(2,3)33-21(29)25-13-15-7-9-16(10-8-15)17-11-12-19-18(20(17)28(31)32)14-26-27(19)22(30)34-24(4,5)6/h7-12,14H,13H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate?
tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate is sourced from PubChem (CID 23134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).