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

C24H33BrN4O5 — CID 156501619

IUPACtert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H33BrN4O5/c1-23(2,3)33-21(31)27-16-10-8-15(9-11-16)26-20(30)19-17-13-14(25)7-12-18(17)29(28-19)22(32)34-24(4,5)6/h7,12-13,15-16H,8-11H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyDAHDZFFAOHKGFE-UHFFFAOYSA-N
MW537.46 g/mol
LogP5.15
Rot. Bonds3

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

tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate (PubChem CID 156501619) has the molecular formula C24H33BrN4O5 and a molecular weight of 537.46 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate
PubChem CID156501619
Molecular FormulaC24H33BrN4O5
Molecular Weight537.46 g/mol
Exact Mass536.16
IUPAC Nametert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H33BrN4O5/c1-23(2,3)33-21(31)27-16-10-8-15(9-11-16)26-20(30)19-17-13-14(25)7-12-18(17)29(28-19)22(32)34-24(4,5)6/h7,12-13,15-16H,8-11H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyDAHDZFFAOHKGFE-UHFFFAOYSA-N
XLogP5.15
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate with MolForge

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Related Compounds

ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
CID 175567667
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid
CID 67220563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate (CID 156501619) is tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2nn(C(=O)OC(C)(C)C)c3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate?
The InChIKey is DAHDZFFAOHKGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN4O5/c1-23(2,3)33-21(31)27-16-10-8-15(9-11-16)26-20(30)19-17-13-14(25)7-12-18(17)29(28-19)22(32)34-24(4,5)6/h7,12-13,15-16H,8-11H2,1-6H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate?
tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate has a molecular weight of 537.46 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate is sourced from PubChem (CID 156501619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).