5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate

C20H19Br2N3O2 — CID 160967859

IUPAC5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate
SMILESBrc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C8H6BrN/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;9-8-2-1-6-4-10-5-7(6)3-8/h4-7H,1-3H3;1-3,5H,4H2
InChIKeySXWACTUMDNTQQM-UHFFFAOYSA-N
MW493.20 g/mol
LogP5.96
Rot. Bonds

About 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate

5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate (PubChem CID 160967859) has the molecular formula C20H19Br2N3O2 and a molecular weight of 493.20 g/mol. Its IUPAC name is 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate.

Molecular Properties

Compound Name5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate
PubChem CID160967859
Molecular FormulaC20H19Br2N3O2
Molecular Weight493.20 g/mol
Exact Mass490.98
IUPAC Name5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate
SMILESBrc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C8H6BrN/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;9-8-2-1-6-4-10-5-7(6)3-8/h4-7H,1-3H3;1-3,5H,4H2
InChIKeySXWACTUMDNTQQM-UHFFFAOYSA-N
XLogP5.96
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
4-Bromo-5-methyl-1H-indazole, N1-BOC protected
CID 53395475
1-(5-Bromo-1H-indazol-1-yl)ethanone
CID 15278610
tert-Butyl 5-bromo-3-iodo-1H-indazole-1-carboxylate
CID 53439660
1-Boc-5-bromo-6-fluoro-3-methyl-1H-indazole
CID 53408119
tert-butyl 5-bromo-3-(4-fluorophenyl)-1H-indazole-1-carboxylate
CID 71295502
Butyl 5-bromo-3-(4-fluorophenyl)indazole-1-carboxylate
CID 71295697
tert-butyl 4-bromo-6-fluoro-1H-indazole-1-carboxylate
CID 71304717
tert-Butyl 6-bromo-4-fluoro-1H-indazole-1-carboxylate
CID 71432781
5-Bromo-1-Boc-6-fluoro-1H-indazole
CID 129949853
tert-Butyl 5-bromo-7-fluoro-1H-indazole-1-carboxylate
CID 129949860

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate?
The IUPAC name of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate (CID 160967859) is 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate.
What is the SMILES notation for 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate?
The canonical SMILES for 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate is Brc1ccc2c(c1)C=NC2.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate?
The InChIKey is SXWACTUMDNTQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C8H6BrN/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;9-8-2-1-6-4-10-5-7(6)3-8/h4-7H,1-3H3;1-3,5H,4H2.
What are the key properties of 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate?
5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate has a molecular weight of 493.20 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-isoindole;tert-butyl 5-bromoindazole-1-carboxylate is sourced from PubChem (CID 160967859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).