cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate

C16H18ClN3O3 — CID 87607129

IUPACcyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCc1c(C)n(C(N)=O)c2c(Cl)ncc(C(=O)OCC3CCC3)c12
InChIInChI=1S/C16H18ClN3O3/c1-8-9(2)20(16(18)22)13-12(8)11(6-19-14(13)17)15(21)23-7-10-4-3-5-10/h6,10H,3-5,7H2,1-2H3,(H2,18,22)
InChIKeyXLUNCGJQTIJHKB-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.19
Rot. Bonds3

About cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate

cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 87607129) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namecyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID87607129
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Namecyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCc1c(C)n(C(N)=O)c2c(Cl)ncc(C(=O)OCC3CCC3)c12
InChIInChI=1S/C16H18ClN3O3/c1-8-9(2)20(16(18)22)13-12(8)11(6-19-14(13)17)15(21)23-7-10-4-3-5-10/h6,10H,3-5,7H2,1-2H3,(H2,18,22)
InChIKeyXLUNCGJQTIJHKB-UHFFFAOYSA-N
XLogP3.19
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate (CID 87607129) is cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate is Cc1c(C)n(C(N)=O)c2c(Cl)ncc(C(=O)OCC3CCC3)c12.
What is the InChIKey of cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is XLUNCGJQTIJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-8-9(2)20(16(18)22)13-12(8)11(6-19-14(13)17)15(21)23-7-10-4-3-5-10/h6,10H,3-5,7H2,1-2H3,(H2,18,22).
What are the key properties of cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate?
cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 1-carbamoyl-7-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 87607129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).