tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate

C22H30BrN3O6 — CID 58504780

IUPACtert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C22H30BrN3O6/c1-20(2,3)30-17(27)25(18(28)31-21(4,5)6)16-14-11-10-13(23)12-15(14)26(24-16)19(29)32-22(7,8)9/h10-12H,1-9H3
InChIKeyYZPMXEIDENZBDG-UHFFFAOYSA-N
MW512.40 g/mol
LogP6.26
Rot. Bonds1

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate (PubChem CID 58504780) has the molecular formula C22H30BrN3O6 and a molecular weight of 512.40 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
PubChem CID58504780
Molecular FormulaC22H30BrN3O6
Molecular Weight512.40 g/mol
Exact Mass511.13
IUPAC Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12
InChIInChI=1S/C22H30BrN3O6/c1-20(2,3)30-17(27)25(18(28)31-21(4,5)6)16-14-11-10-13(23)12-15(14)26(24-16)19(29)32-22(7,8)9/h10-12H,1-9H3
InChIKeyYZPMXEIDENZBDG-UHFFFAOYSA-N
XLogP6.26
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane
CID 158555932
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl N-(6-bromo-1H-indazol-3-yl)-N-methylcarbamate
CID 91066797
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
CID 174579707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate (CID 58504780) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(Br)ccc12.
What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate?
The InChIKey is YZPMXEIDENZBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O6/c1-20(2,3)30-17(27)25(18(28)31-21(4,5)6)16-14-11-10-13(23)12-15(14)26(24-16)19(29)32-22(7,8)9/h10-12H,1-9H3.
What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate?
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate has a molecular weight of 512.40 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate is sourced from PubChem (CID 58504780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).