4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one

C17H16N2O3S — CID 123305207

IUPAC4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1cnc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-13(20)7-8-14-11-15-9-10-19(17(15)18-12-14)23(21,22)16-5-3-2-4-6-16/h2-8,11-12H,9-10H2,1H3
InChIKeyNOPJKFMSSQKSDX-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.44
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one

4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one (PubChem CID 123305207) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one
PubChem CID123305207
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1cnc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-13(20)7-8-14-11-15-9-10-19(17(15)18-12-14)23(21,22)16-5-3-2-4-6-16/h2-8,11-12H,9-10H2,1H3
InChIKeyNOPJKFMSSQKSDX-UHFFFAOYSA-N
XLogP2.44
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123716885
(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 118445137
1-(benzenesulfonyl)-5-iodo-2,3-dihydropyrrolo[2,3-b]pyridine
CID 67961663
tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123189164
tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate
CID 126656771
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
(2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid
CID 126618212
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxamide
CID 118437679
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698
5-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-6,7-dihydropyrrolo[2,3-b]pyrazine
CID 89122773

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one (CID 123305207) is 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one is CC(=O)C=Cc1cnc2c(c1)CCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one?
The InChIKey is NOPJKFMSSQKSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-13(20)7-8-14-11-15-9-10-19(17(15)18-12-14)23(21,22)16-5-3-2-4-6-16/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one?
4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one has a molecular weight of 328.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one is sourced from PubChem (CID 123305207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).