tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate

C12H13ClN2O2 — CID 86689827

IUPACtert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2nc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)15-7-6-8-9(15)4-5-10(13)14-8/h4-7H,1-3H3
InChIKeyAPZUXUUKXSFFJF-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.47
Rot. Bonds

About tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 86689827) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID86689827
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nametert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2nc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)15-7-6-8-9(15)4-5-10(13)14-8/h4-7H,1-3H3
InChIKeyAPZUXUUKXSFFJF-UHFFFAOYSA-N
XLogP3.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.47
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 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 136602521
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275
tert-butyl 5-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689830
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate (CID 86689827) is tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2nc(Cl)ccc21.
What is the InChIKey of tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is APZUXUUKXSFFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)15-7-6-8-9(15)4-5-10(13)14-8/h4-7H,1-3H3.
What are the key properties of tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 86689827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).