5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C30H37Br2N3O7 — CID 158253903

IUPAC5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESBrc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C10H18O5.C8H6BrN/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-8-2-1-6-4-10-5-7(6)3-8/h4-7H,1-3H3;1-6H3;1-3,5H,4H2
InChIKeyGHATVKSFXQZDPS-UHFFFAOYSA-N
MW711.45 g/mol
LogP8.84
Rot. Bonds

About 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 158253903) has the molecular formula C30H37Br2N3O7 and a molecular weight of 711.45 g/mol. Its IUPAC name is 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Name5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID158253903
Molecular FormulaC30H37Br2N3O7
Molecular Weight711.45 g/mol
Exact Mass709.10
IUPAC Name5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESBrc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C10H18O5.C8H6BrN/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-8-2-1-6-4-10-5-7(6)3-8/h4-7H,1-3H3;1-6H3;1-3,5H,4H2
InChIKeyGHATVKSFXQZDPS-UHFFFAOYSA-N
XLogP8.84
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.45
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
1-(5-bromoindazol-1-yl)ethanone
CID 15278610
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327
tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
CID 53418182
tert-butyl 6-bromo-5-(3,3-dimethylbutanoylamino)indazole-1-carboxylate
CID 122650629
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate
CID 157106986
5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
CID 159595112
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 158253903) is 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is Brc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is GHATVKSFXQZDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C10H18O5.C8H6BrN/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;9-8-2-1-6-4-10-5-7(6)3-8/h4-7H,1-3H3;1-6H3;1-3,5H,4H2.
What are the key properties of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 711.45 g/mol, XLogP of 8.84, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 158253903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).