3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

C16H11FN2O4S — CID 123264890

IUPAC3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN2O4S/c17-13-2-4-14(5-3-13)24(22,23)19-8-7-12-9-11(1-6-15(20)21)10-18-16(12)19/h1-10H,(H,20,21)
InChIKeyUYQVNJRUCJYTAF-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.51
Rot. Bonds4

About 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 123264890) has the molecular formula C16H11FN2O4S and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID123264890
Molecular FormulaC16H11FN2O4S
Molecular Weight346.34 g/mol
Exact Mass346.04
IUPAC Name3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H11FN2O4S/c17-13-2-4-14(5-3-13)24(22,23)19-8-7-12-9-11(1-6-15(20)21)10-18-16(12)19/h1-10H,(H,20,21)
InChIKeyUYQVNJRUCJYTAF-UHFFFAOYSA-N
XLogP2.51
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 140775758
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123874793
tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
CID 123993384
amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67561854
tert-butyl 3-[2-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
CID 123866281
(E)-N-hydroxy-3-(4-pyrrolo[2,3-b]pyridin-1-ylsulfonylphenyl)prop-2-enamide
CID 90676510
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid
CID 134279692
3-(5-amino-6-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169460285
(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid
CID 146486277
3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoic acid
CID 67216831
(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 45299655

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (CID 123264890) is 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is UYQVNJRUCJYTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4S/c17-13-2-4-14(5-3-13)24(22,23)19-8-7-12-9-11(1-6-15(20)21)10-18-16(12)19/h1-10H,(H,20,21).
What are the key properties of 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 346.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 123264890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).