butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate

C23H26FN3O4 — CID 155128874

IUPACbutyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2ccccc2)c2cc(NC(=O)OC(C)(C)C)c(F)cc21
InChIInChI=1S/C23H26FN3O4/c1-5-6-12-30-22(29)27-19-14-17(24)18(25-21(28)31-23(2,3)4)13-16(19)20(26-27)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,28)
InChIKeyAZTITURXSDZGMK-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.97
Rot. Bonds5

About butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate

butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate (PubChem CID 155128874) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
PubChem CID155128874
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Namebutyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2ccccc2)c2cc(NC(=O)OC(C)(C)C)c(F)cc21
InChIInChI=1S/C23H26FN3O4/c1-5-6-12-30-22(29)27-19-14-17(24)18(25-21(28)31-23(2,3)4)13-16(19)20(26-27)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,28)
InChIKeyAZTITURXSDZGMK-UHFFFAOYSA-N
XLogP5.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
The IUPAC name of butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate (CID 155128874) is butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate.
What is the SMILES notation for butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
The canonical SMILES for butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate is CCCCOC(=O)n1nc(-c2ccccc2)c2cc(NC(=O)OC(C)(C)C)c(F)cc21.
What is the InChIKey of butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
The InChIKey is AZTITURXSDZGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-5-6-12-30-22(29)27-19-14-17(24)18(25-21(28)31-23(2,3)4)13-16(19)20(26-27)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,28).
What are the key properties of butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate is sourced from PubChem (CID 155128874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).