tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate

C12H12BrClN2O2 — CID 163250780

IUPACtert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2ccc(Cl)nc21
InChIInChI=1S/C12H12BrClN2O2/c1-12(2,3)18-11(17)16-6-8(13)7-4-5-9(14)15-10(7)16/h4-6H,1-3H3
InChIKeyNOBCAXHJKJEYLM-UHFFFAOYSA-N
MW331.60 g/mol
LogP4.24
Rot. Bonds

About tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 163250780) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID163250780
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Nametert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2ccc(Cl)nc21
InChIInChI=1S/C12H12BrClN2O2/c1-12(2,3)18-11(17)16-6-8(13)7-4-5-9(14)15-10(7)16/h4-6H,1-3H3
InChIKeyNOBCAXHJKJEYLM-UHFFFAOYSA-N
XLogP4.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 146271375
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 175130230
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate (CID 163250780) is tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)c2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is NOBCAXHJKJEYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-12(2,3)18-11(17)16-6-8(13)7-4-5-9(14)15-10(7)16/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 331.60 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 163250780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).