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

C22H29BrN4O5 — CID 156501590

IUPACtert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)C1
InChIInChI=1S/C22H29BrN4O5/c1-21(2,3)31-19(29)26-10-9-14(12-26)24-18(28)17-15-11-13(23)7-8-16(15)27(25-17)20(30)32-22(4,5)6/h7-8,11,14H,9-10,12H2,1-6H3,(H,24,28)
InChIKeyQUPBXIHIBCDSMO-UHFFFAOYSA-N
MW509.40 g/mol
LogP4.32
Rot. Bonds2

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

tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate (PubChem CID 156501590) has the molecular formula C22H29BrN4O5 and a molecular weight of 509.40 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate
PubChem CID156501590
Molecular FormulaC22H29BrN4O5
Molecular Weight509.40 g/mol
Exact Mass508.13
IUPAC Nametert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)C1
InChIInChI=1S/C22H29BrN4O5/c1-21(2,3)31-19(29)26-10-9-14(12-26)24-18(28)17-15-11-13(23)7-8-16(15)27(25-17)20(30)32-22(4,5)6/h7-8,11,14H,9-10,12H2,1-6H3,(H,24,28)
InChIKeyQUPBXIHIBCDSMO-UHFFFAOYSA-N
XLogP4.32
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.32
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]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate (CID 156501590) is tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)C1.
What is the InChIKey of tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate?
The InChIKey is QUPBXIHIBCDSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O5/c1-21(2,3)31-19(29)26-10-9-14(12-26)24-18(28)17-15-11-13(23)7-8-16(15)27(25-17)20(30)32-22(4,5)6/h7-8,11,14H,9-10,12H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate?
tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate has a molecular weight of 509.40 g/mol, XLogP of 4.32, 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]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate is sourced from PubChem (CID 156501590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).