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

C26H32N4O6 — CID 23134413

IUPACtert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C26H32N4O6/c1-24(2,3)35-22(31)28-26(7,8)17-11-9-16(10-12-17)18-13-14-20-19(21(18)30(33)34)15-27-29(20)23(32)36-25(4,5)6/h9-15H,1-8H3,(H,28,31)
InChIKeyXUFXFKARZFNVAR-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.15
Rot. Bonds4

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

tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate (PubChem CID 23134413) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate
PubChem CID23134413
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nametert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C26H32N4O6/c1-24(2,3)35-22(31)28-26(7,8)17-11-9-16(10-12-17)18-13-14-20-19(21(18)30(33)34)15-27-29(20)23(32)36-25(4,5)6/h9-15H,1-8H3,(H,28,31)
InChIKeyXUFXFKARZFNVAR-UHFFFAOYSA-N
XLogP6.15
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.15
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-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate (CID 23134413) is tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate?
The InChIKey is XUFXFKARZFNVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-24(2,3)35-22(31)28-26(7,8)17-11-9-16(10-12-17)18-13-14-20-19(21(18)30(33)34)15-27-29(20)23(32)36-25(4,5)6/h9-15H,1-8H3,(H,28,31).
What are the key properties of tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate?
tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 6.15, 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-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate is sourced from PubChem (CID 23134413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).