4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C21H25N3O3S — CID 146326626

IUPAC4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)c1ccc(N2CCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C21H25N3O3S/c1-3-28(26,27)15-7-8-19(24-11-5-4-6-12-24)17(13-15)18-14-23(2)21(25)20-16(18)9-10-22-20/h7-10,13-14,22H,3-6,11-12H2,1-2H3
InChIKeyAUMOCTMKWFEDKF-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.32
Rot. Bonds4

About 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 146326626) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID146326626
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)c1ccc(N2CCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C21H25N3O3S/c1-3-28(26,27)15-7-8-19(24-11-5-4-6-12-24)17(13-15)18-14-23(2)21(25)20-16(18)9-10-22-20/h7-10,13-14,22H,3-6,11-12H2,1-2H3
InChIKeyAUMOCTMKWFEDKF-UHFFFAOYSA-N
XLogP3.32
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 146326626) is 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CCS(=O)(=O)c1ccc(N2CCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is AUMOCTMKWFEDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-28(26,27)15-7-8-19(24-11-5-4-6-12-24)17(13-15)18-14-23(2)21(25)20-16(18)9-10-22-20/h7-10,13-14,22H,3-6,11-12H2,1-2H3.
What are the key properties of 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 399.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfonyl-2-piperidin-1-ylphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 146326626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).