1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C22H18Cl2N4O2 — CID 135332552

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CC(O)C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N4O2/c23-19-2-1-13(5-20(19)24)10-27-4-3-14(6-21(27)30)18-9-26-22-17(18)7-15(8-25-22)28-11-16(29)12-28/h1-9,16,29H,10-12H2,(H,25,26)
InChIKeyIKJPPRQWVCFUCS-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.93
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332552) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
PubChem CID135332552
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CC(O)C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N4O2/c23-19-2-1-13(5-20(19)24)10-27-4-3-14(6-21(27)30)18-9-26-22-17(18)7-15(8-25-22)28-11-16(29)12-28/h1-9,16,29H,10-12H2,(H,25,26)
InChIKeyIKJPPRQWVCFUCS-UHFFFAOYSA-N
XLogP3.93
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 135332552) is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(N4CC(O)C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The InChIKey is IKJPPRQWVCFUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c23-19-2-1-13(5-20(19)24)10-27-4-3-14(6-21(27)30)18-9-26-22-17(18)7-15(8-25-22)28-11-16(29)12-28/h1-9,16,29H,10-12H2,(H,25,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 441.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).