methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate

C17H16N2O4S — CID 123716885

IUPACmethyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-23-16(20)8-7-13-11-14-9-10-19(17(14)18-12-13)24(21,22)15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3
InChIKeyOIPYXSIBKOXAJQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.02
Rot. Bonds4

About methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate

methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate (PubChem CID 123716885) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
PubChem CID123716885
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-23-16(20)8-7-13-11-14-9-10-19(17(14)18-12-13)24(21,22)15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3
InChIKeyOIPYXSIBKOXAJQ-UHFFFAOYSA-N
XLogP2.02
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one
CID 123305207
tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123189164
1-(benzenesulfonyl)-5-iodo-2,3-dihydropyrrolo[2,3-b]pyridine
CID 67961663
(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 118445137
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
(2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid
CID 126618212
(Z)-3-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-hydroxyprop-2-enamide
CID 167108218
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 102400141
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 28569989
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55534413
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16598013
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate (CID 123716885) is methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate is COC(=O)C=Cc1cnc2c(c1)CCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
The InChIKey is OIPYXSIBKOXAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-23-16(20)8-7-13-11-14-9-10-19(17(14)18-12-13)24(21,22)15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 344.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 123716885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).