tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate

C13H12BrCl2NO2 — CID 169496927

IUPACtert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C13H12BrCl2NO2/c1-13(2,3)19-12(18)17-6-8(14)7-4-5-9(15)10(16)11(7)17/h4-6H,1-3H3
InChIKeyLNYVSUSQCKWFOW-UHFFFAOYSA-N
MW365.05 g/mol
LogP5.49
Rot. Bonds

About tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate

tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate (PubChem CID 169496927) has the molecular formula C13H12BrCl2NO2 and a molecular weight of 365.05 g/mol. Its IUPAC name is tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
PubChem CID169496927
Molecular FormulaC13H12BrCl2NO2
Molecular Weight365.05 g/mol
Exact Mass362.94
IUPAC Nametert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C13H12BrCl2NO2/c1-13(2,3)19-12(18)17-6-8(14)7-4-5-9(15)10(16)11(7)17/h4-6H,1-3H3
InChIKeyLNYVSUSQCKWFOW-UHFFFAOYSA-N
XLogP5.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.05
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-bromo-6,7-dichloroindole-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

tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
CID 169209538
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
CID 44717060
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 175130230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate (CID 169496927) is tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate?
The InChIKey is LNYVSUSQCKWFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NO2/c1-13(2,3)19-12(18)17-6-8(14)7-4-5-9(15)10(16)11(7)17/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate?
tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate has a molecular weight of 365.05 g/mol, XLogP of 5.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate is sourced from PubChem (CID 169496927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).