1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

C14H10N2O4S — CID 15896829

IUPAC1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C14H10N2O4S/c17-14(18)12-9-16(13-11(12)7-4-8-15-13)21(19,20)10-5-2-1-3-6-10/h1-9H,(H,17,18)
InChIKeyRQSVFGBNWQDWIN-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.97
Rot. Bonds3

About 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 15896829) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID15896829
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C14H10N2O4S/c17-14(18)12-9-16(13-11(12)7-4-8-15-13)21(19,20)10-5-2-1-3-6-10/h1-9H,(H,17,18)
InChIKeyRQSVFGBNWQDWIN-UHFFFAOYSA-N
XLogP1.97
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 15896829) is 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12.
What is the InChIKey of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is RQSVFGBNWQDWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-14(18)12-9-16(13-11(12)7-4-8-15-13)21(19,20)10-5-2-1-3-6-10/h1-9H,(H,17,18).
What are the key properties of 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 15896829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).