tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate

C13H15ClN2O2 — CID 130133313

IUPACtert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2c(Cl)nccc12
InChIInChI=1S/C13H15ClN2O2/c1-8-7-16(12(17)18-13(2,3)4)10-9(8)5-6-15-11(10)14/h5-7H,1-4H3
InChIKeyIKKFKPVLXIWEHX-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.78
Rot. Bonds

About tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 130133313) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID130133313
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Nametert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2c(Cl)nccc12
InChIInChI=1S/C13H15ClN2O2/c1-8-7-16(12(17)18-13(2,3)4)10-9(8)5-6-15-11(10)14/h5-7H,1-4H3
InChIKeyIKKFKPVLXIWEHX-UHFFFAOYSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate (CID 130133313) is tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2c(Cl)nccc12.
What is the InChIKey of tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is IKKFKPVLXIWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8-7-16(12(17)18-13(2,3)4)10-9(8)5-6-15-11(10)14/h5-7H,1-4H3.
What are the key properties of tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 266.73 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 130133313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).