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

C18H16N2O6S — CID 123874793

IUPAC3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(C=CC(=O)O)cnc32)cc1OC
InChIInChI=1S/C18H16N2O6S/c1-25-15-5-4-14(10-16(15)26-2)27(23,24)20-8-7-13-9-12(3-6-17(21)22)11-19-18(13)20/h3-11H,1-2H3,(H,21,22)
InChIKeyUQZUMKHDKSDCMN-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.39
Rot. Bonds6

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

3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 123874793) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID123874793
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(C=CC(=O)O)cnc32)cc1OC
InChIInChI=1S/C18H16N2O6S/c1-25-15-5-4-14(10-16(15)26-2)27(23,24)20-8-7-13-9-12(3-6-17(21)22)11-19-18(13)20/h3-11H,1-2H3,(H,21,22)
InChIKeyUQZUMKHDKSDCMN-UHFFFAOYSA-N
XLogP2.39
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123264890
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
2-methoxy-5-(5-methoxypyrrolo[2,3-b]pyridin-1-yl)sulfonylaniline
CID 71493045
amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67563232
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (CID 123874793) is 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is COc1ccc(S(=O)(=O)n2ccc3cc(C=CC(=O)O)cnc32)cc1OC.
What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is UQZUMKHDKSDCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-25-15-5-4-14(10-16(15)26-2)27(23,24)20-8-7-13-9-12(3-6-17(21)22)11-19-18(13)20/h3-11H,1-2H3,(H,21,22).
What are the key properties of 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 388.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 123874793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).