3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one

C23H24N2O3S — CID 162176722

IUPAC3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
SMILESCCS(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccccc2)C1
InChIInChI=1S/C23H24N2O3S/c1-2-29(27,28)15-17-13-20-22(21(26)14-17)19(12-16-6-4-3-5-7-16)23(25-20)18-8-10-24-11-9-18/h3-11,17,25H,2,12-15H2,1H3
InChIKeyZOMIETACCYQHPF-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.85
Rot. Bonds6

About 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one

3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 162176722) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
PubChem CID162176722
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
SMILESCCS(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccccc2)C1
InChIInChI=1S/C23H24N2O3S/c1-2-29(27,28)15-17-13-20-22(21(26)14-17)19(12-16-6-4-3-5-7-16)23(25-20)18-8-10-24-11-9-18/h3-11,17,25H,2,12-15H2,1H3
InChIKeyZOMIETACCYQHPF-UHFFFAOYSA-N
XLogP3.85
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-6-methyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 158297042
3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 160912048
3-benzyl-6-butanoyl-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 159523264
3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
CID 160885842
3-benzyl-4-oxo-N,N-di(propan-2-yl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindole-6-carboxamide
CID 152782851
3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 149190220
3-benzyl-6-(2-hydroxyethylsulfonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 159544305
(4aS,5aS)-3-benzyl-5a-methyl-2-pyridin-4-yl-1,4a,5,6-tetrahydrocyclopropa[f]indol-4-one
CID 159804901
N-[4-[6-(azidomethyl)-3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide
CID 157254831
3-benzyl-6-(pyridine-3-carbonyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 159896683
N-[4-(3-benzyl-6-formyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]acetamide
CID 159115979
3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 147292718

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one (CID 162176722) is 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one is CCS(=O)(=O)CC1CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is ZOMIETACCYQHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-2-29(27,28)15-17-13-20-22(21(26)14-17)19(12-16-6-4-3-5-7-16)23(25-20)18-8-10-24-11-9-18/h3-11,17,25H,2,12-15H2,1H3.
What are the key properties of 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 408.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(ethylsulfonylmethyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 162176722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).