1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

C12H13N3O4S — CID 63030810

IUPAC1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c[nH]c3ncccc23)C1
InChIInChI=1S/C12H13N3O4S/c16-12(17)8-3-5-15(7-8)20(18,19)10-6-14-11-9(10)2-1-4-13-11/h1-2,4,6,8H,3,5,7H2,(H,13,14)(H,16,17)
InChIKeySUIHXTRWUUBJBV-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.66
Rot. Bonds3

About 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63030810) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID63030810
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c[nH]c3ncccc23)C1
InChIInChI=1S/C12H13N3O4S/c16-12(17)8-3-5-15(7-8)20(18,19)10-6-14-11-9(10)2-1-4-13-11/h1-2,4,6,8H,3,5,7H2,(H,13,14)(H,16,17)
InChIKeySUIHXTRWUUBJBV-UHFFFAOYSA-N
XLogP0.66
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
[1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 62370984
3-(3-cyclopentylpyrrolidin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 128851562
3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-4-amine
CID 79867718
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 61168849
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
2-methyl-7-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,4-oxazepane
CID 167860161
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 66212008
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430
(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000325
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679300

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid (CID 63030810) is 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3ncccc23)C1.
What is the InChIKey of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SUIHXTRWUUBJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-12(17)8-3-5-15(7-8)20(18,19)10-6-14-11-9(10)2-1-4-13-11/h1-2,4,6,8H,3,5,7H2,(H,13,14)(H,16,17).
What are the key properties of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).