butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate

C13H16N2O2 — CID 135058970

IUPACbutyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cn(C)c2ncccc12
InChIInChI=1S/C13H16N2O2/c1-3-4-8-17-13(16)11-9-15(2)12-10(11)6-5-7-14-12/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXJAHZGIFFDNQBA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.53
Rot. Bonds4

About butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate

butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 135058970) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID135058970
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebutyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cn(C)c2ncccc12
InChIInChI=1S/C13H16N2O2/c1-3-4-8-17-13(16)11-9-15(2)12-10(11)6-5-7-14-12/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXJAHZGIFFDNQBA-UHFFFAOYSA-N
XLogP2.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate (CID 135058970) is butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate is CCCCOC(=O)c1cn(C)c2ncccc12.
What is the InChIKey of butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is XJAHZGIFFDNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-8-17-13(16)11-9-15(2)12-10(11)6-5-7-14-12/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 135058970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).