tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate

C23H31BrN4O5 — CID 156501661

IUPACtert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)CC1
InChIInChI=1S/C23H31BrN4O5/c1-22(2,3)32-20(30)27-11-9-15(10-12-27)25-19(29)18-16-13-14(24)7-8-17(16)28(26-18)21(31)33-23(4,5)6/h7-8,13,15H,9-12H2,1-6H3,(H,25,29)
InChIKeyYPVQFMFWADECJN-UHFFFAOYSA-N
MW523.43 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate

tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate (PubChem CID 156501661) has the molecular formula C23H31BrN4O5 and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate
PubChem CID156501661
Molecular FormulaC23H31BrN4O5
Molecular Weight523.43 g/mol
Exact Mass522.15
IUPAC Nametert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)CC1
InChIInChI=1S/C23H31BrN4O5/c1-22(2,3)32-20(30)27-11-9-15(10-12-27)25-19(29)18-16-13-14(24)7-8-17(16)28(26-18)21(31)33-23(4,5)6/h7-8,13,15H,9-12H2,1-6H3,(H,25,29)
InChIKeyYPVQFMFWADECJN-UHFFFAOYSA-N
XLogP4.71
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate (CID 156501661) is tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate?
The InChIKey is YPVQFMFWADECJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O5/c1-22(2,3)32-20(30)27-11-9-15(10-12-27)25-19(29)18-16-13-14(24)7-8-17(16)28(26-18)21(31)33-23(4,5)6/h7-8,13,15H,9-12H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate?
tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate has a molecular weight of 523.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]indazole-1-carboxylate is sourced from PubChem (CID 156501661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).