6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one

C22H21N3O2 — CID 71454022

IUPAC6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one
SMILESCCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
InChIInChI=1S/C22H21N3O2/c1-2-3-10-24-11-9-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-7-5-4-6-8-16/h4-9,11-15,27H,2-3,10H2,1H3
InChIKeyBHQOTGDLLAGNKF-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.57
Rot. Bonds5

About 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one

6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one (PubChem CID 71454022) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one.

Molecular Properties

Compound Name6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one
PubChem CID71454022
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one
SMILESCCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
InChIInChI=1S/C22H21N3O2/c1-2-3-10-24-11-9-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-7-5-4-6-8-16/h4-9,11-15,27H,2-3,10H2,1H3
InChIKeyBHQOTGDLLAGNKF-UHFFFAOYSA-N
XLogP4.57
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one?
The IUPAC name of 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one (CID 71454022) is 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one.
What is the SMILES notation for 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one?
The canonical SMILES for 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one is CCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21.
What is the InChIKey of 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one?
The InChIKey is BHQOTGDLLAGNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-3-10-24-11-9-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-7-5-4-6-8-16/h4-9,11-15,27H,2-3,10H2,1H3.
What are the key properties of 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one?
6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one has a molecular weight of 359.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-butylpyrrolo[2,3-b]pyridin-5-yl)-1-hydroxy-4-phenylpyridin-2-one is sourced from PubChem (CID 71454022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).