3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

C21H21N3O4S — CID 159544305

IUPAC3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESO=C1CN(S(=O)(=O)CCO)Cc2[nH]c(-c3ccncc3)c(Cc3ccccc3)c21
InChIInChI=1S/C21H21N3O4S/c25-10-11-29(27,28)24-13-18-20(19(26)14-24)17(12-15-4-2-1-3-5-15)21(23-18)16-6-8-22-9-7-16/h1-9,23,25H,10-14H2
InChIKeyMEPIOCYYSQPADY-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.99
Rot. Bonds6

About 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (PubChem CID 159544305) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
PubChem CID159544305
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESO=C1CN(S(=O)(=O)CCO)Cc2[nH]c(-c3ccncc3)c(Cc3ccccc3)c21
InChIInChI=1S/C21H21N3O4S/c25-10-11-29(27,28)24-13-18-20(19(26)14-24)17(12-15-4-2-1-3-5-15)21(23-18)16-6-8-22-9-7-16/h1-9,23,25H,10-14H2
InChIKeyMEPIOCYYSQPADY-UHFFFAOYSA-N
XLogP1.99
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-6-(pyridine-3-carbonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 159896683
3-benzyl-6-methyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 158297042
3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 162176722
N-[4-[3-benzyl-6-(dimethylsulfamoyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 161145489
3-anilino-2-pyridin-4-yl-6-(3,3,3-trifluoropropylsulfonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 129246346
3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 149190220
3-benzyl-6-butanoyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 159523264
3-benzyl-4-oxo-N,N-di(propan-2-yl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
CID 152782851
3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 160912048
(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one
CID 159804901
3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 160885842
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-pyridin-4-ylurea
CID 157400264

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The IUPAC name of 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (CID 159544305) is 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.
What is the SMILES notation for 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The canonical SMILES for 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is O=C1CN(S(=O)(=O)CCO)Cc2[nH]c(-c3ccncc3)c(Cc3ccccc3)c21.
What is the InChIKey of 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The InChIKey is MEPIOCYYSQPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-10-11-29(27,28)24-13-18-20(19(26)14-24)17(12-15-4-2-1-3-5-15)21(23-18)16-6-8-22-9-7-16/h1-9,23,25H,10-14H2.
What are the key properties of 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one has a molecular weight of 411.48 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is sourced from PubChem (CID 159544305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).