tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate

C13H12BrCl2NO2 — CID 169209580

IUPACtert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)c(Cl)cc(Cl)c21
InChIInChI=1S/C13H12BrCl2NO2/c1-13(2,3)19-12(18)17-5-4-7-10(14)8(15)6-9(16)11(7)17/h4-6H,1-3H3
InChIKeyNUXHGWGXTQDCLO-UHFFFAOYSA-N
MW365.05 g/mol
LogP5.49
Rot. Bonds

About tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate

tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate (PubChem CID 169209580) has the molecular formula C13H12BrCl2NO2 and a molecular weight of 365.05 g/mol. Its IUPAC name is tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate
PubChem CID169209580
Molecular FormulaC13H12BrCl2NO2
Molecular Weight365.05 g/mol
Exact Mass362.94
IUPAC Nametert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)c(Cl)cc(Cl)c21
InChIInChI=1S/C13H12BrCl2NO2/c1-13(2,3)19-12(18)17-5-4-7-10(14)8(15)6-9(16)11(7)17/h4-6H,1-3H3
InChIKeyNUXHGWGXTQDCLO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(tert-Butoxycarbonyl)-5-chloroindole
CID 11459397
N-Boc-3-bromo-6-chloroindole
CID 73012615
3-Bromo-4-chloroindole, N-BOC protected
CID 40428560
tert-Butyl 4-bromo-1H-indole-1-carboxylate
CID 40425427
Tert-butyl 4-bromo-5-fluoroindole-1-carboxylate
CID 66988651
tert-butyl 7-chloro-5-fluoro-1H-indole-1-carboxylate
CID 162479280
1-Boc-3,4-Dibromoindole
CID 10785662
Tert-butyl 4-bromo-7-fluoroindole-1-carboxylate
CID 121231879
Tert-butyl 3-(bromomethyl)-5-chloro-1H-indole-1-carboxylate
CID 73425321
1,1-Dimethylethyl 7-(bromomethyl)-5-chloro-1H-indole-1-carboxylate
CID 21874688
Tert-butyl 5-(bromomethyl)-7-chloroindole-1-carboxylate
CID 21874729
tert-Butyl 7-chloro-1H-indole-1-carboxylate
CID 53216947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate (CID 169209580) is tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(Br)c(Cl)cc(Cl)c21.
What is the InChIKey of tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate?
The InChIKey is NUXHGWGXTQDCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NO2/c1-13(2,3)19-12(18)17-5-4-7-10(14)8(15)6-9(16)11(7)17/h4-6H,1-3H3.
What are the key properties of tert-butyl 4-bromo-5,7-dichloroindole-1-carboxylate?
tert-butyl 4-bromo-5,7-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 4-bromo-5,7-dichloroindole-1-carboxylate is sourced from PubChem (CID 169209580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).