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

C23H15Cl2N3OS — CID 129135196

IUPAC1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(-c4ccc(Cl)s4)cc23)ccn1Cc1cccc(Cl)c1
InChIInChI=1S/C23H15Cl2N3OS/c24-17-3-1-2-14(8-17)13-28-7-6-15(10-22(28)29)19-12-27-23-18(19)9-16(11-26-23)20-4-5-21(25)30-20/h1-12H,13H2,(H,26,27)
InChIKeyOIFUBRLTEDUXQP-UHFFFAOYSA-N
MW452.37 g/mol
LogP6.48
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 129135196) has the molecular formula C23H15Cl2N3OS and a molecular weight of 452.37 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
PubChem CID129135196
Molecular FormulaC23H15Cl2N3OS
Molecular Weight452.37 g/mol
Exact Mass451.03
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(-c4ccc(Cl)s4)cc23)ccn1Cc1cccc(Cl)c1
InChIInChI=1S/C23H15Cl2N3OS/c24-17-3-1-2-14(8-17)13-28-7-6-15(10-22(28)29)19-12-27-23-18(19)9-16(11-26-23)20-4-5-21(25)30-20/h1-12H,13H2,(H,26,27)
InChIKeyOIFUBRLTEDUXQP-UHFFFAOYSA-N
XLogP6.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 129135196) is 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(-c4ccc(Cl)s4)cc23)ccn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The InChIKey is OIFUBRLTEDUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3OS/c24-17-3-1-2-14(8-17)13-28-7-6-15(10-22(28)29)19-12-27-23-18(19)9-16(11-26-23)20-4-5-21(25)30-20/h1-12H,13H2,(H,26,27).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 452.37 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[5-(5-chlorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 129135196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).