5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide

C16H22BrN3O — CID 169006404

IUPAC5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCCCn1c(C(=O)N(CC)CC)cc2cc(Br)ncc21
InChIInChI=1S/C16H22BrN3O/c1-4-7-8-20-13(16(21)19(5-2)6-3)9-12-10-15(17)18-11-14(12)20/h9-11H,4-8H2,1-3H3
InChIKeySZUAJYAESPIEQW-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.08
Rot. Bonds6

About 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide

5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 169006404) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID169006404
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCCCn1c(C(=O)N(CC)CC)cc2cc(Br)ncc21
InChIInChI=1S/C16H22BrN3O/c1-4-7-8-20-13(16(21)19(5-2)6-3)9-12-10-15(17)18-11-14(12)20/h9-11H,4-8H2,1-3H3
InChIKeySZUAJYAESPIEQW-UHFFFAOYSA-N
XLogP4.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide (CID 169006404) is 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide is CCCCn1c(C(=O)N(CC)CC)cc2cc(Br)ncc21.
What is the InChIKey of 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is SZUAJYAESPIEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-7-8-20-13(16(21)19(5-2)6-3)9-12-10-15(17)18-11-14(12)20/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide?
5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 352.28 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-N,N-diethylpyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 169006404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).