tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C15H19ClN2O3 — CID 145146130

IUPACtert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(C=O)nc(Cl)c21
InChIInChI=1S/C15H19ClN2O3/c1-14(2,3)21-13(20)18-8-15(4,5)10-6-9(7-19)17-12(16)11(10)18/h6-7H,8H2,1-5H3
InChIKeyIWTKRPXSYLGTNW-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 145146130) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID145146130
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Nametert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(C=O)nc(Cl)c21
InChIInChI=1S/C15H19ClN2O3/c1-14(2,3)21-13(20)18-8-15(4,5)10-6-9(7-19)17-12(16)11(10)18/h6-7H,8H2,1-5H3
InChIKeyIWTKRPXSYLGTNW-UHFFFAOYSA-N
XLogP3.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 145146130) is tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cc(C=O)nc(Cl)c21.
What is the InChIKey of tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is IWTKRPXSYLGTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-14(2,3)21-13(20)18-8-15(4,5)10-6-9(7-19)17-12(16)11(10)18/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-5-formyl-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 145146130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).