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

C23H26FN3O4 — CID 155135065

IUPACtert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C23H26FN3O4/c1-22(2,3)30-20(28)25-17-12-15-18(13-16(17)24)27(21(29)31-23(4,5)6)26-19(15)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,25,28)
InChIKeyOOMGGJJREKYYLA-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.97
Rot. Bonds2

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

tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate (PubChem CID 155135065) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
PubChem CID155135065
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Nametert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C23H26FN3O4/c1-22(2,3)30-20(28)25-17-12-15-18(13-16(17)24)27(21(29)31-23(4,5)6)26-19(15)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,25,28)
InChIKeyOOMGGJJREKYYLA-UHFFFAOYSA-N
XLogP5.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate (CID 155135065) is tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate is CC(C)(C)OC(=O)Nc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1F.
What is the InChIKey of tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
The InChIKey is OOMGGJJREKYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-22(2,3)30-20(28)25-17-12-15-18(13-16(17)24)27(21(29)31-23(4,5)6)26-19(15)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,25,28).
What are the key properties of tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate?
tert-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, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylate is sourced from PubChem (CID 155135065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).