5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C12H14ClN3O — CID 135002988

IUPAC5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C12H14ClN3O/c1-3-16(4-2)12(17)10-7-9-8(14-10)5-6-11(13)15-9/h5-7,14H,3-4H2,1-2H3
InChIKeyFSXVSFHXTIGSIH-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.70
Rot. Bonds3

About 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 135002988) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID135002988
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C12H14ClN3O/c1-3-16(4-2)12(17)10-7-9-8(14-10)5-6-11(13)15-9/h5-7,14H,3-4H2,1-2H3
InChIKeyFSXVSFHXTIGSIH-UHFFFAOYSA-N
XLogP2.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 135002988) is 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is CCN(CC)C(=O)c1cc2nc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is FSXVSFHXTIGSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-16(4-2)12(17)10-7-9-8(14-10)5-6-11(13)15-9/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 251.72 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-diethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 135002988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).