1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid

C14H9IN2O4S — CID 71299156

IUPAC1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(I)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9IN2O4S/c15-10-6-9-7-12(14(18)19)17(13(9)16-8-10)22(20,21)11-4-2-1-3-5-11/h1-8H,(H,18,19)
InChIKeyONPLACVRWZKSFI-UHFFFAOYSA-N
MW428.21 g/mol
LogP2.58
Rot. Bonds3

About 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid

1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 71299156) has the molecular formula C14H9IN2O4S and a molecular weight of 428.21 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID71299156
Molecular FormulaC14H9IN2O4S
Molecular Weight428.21 g/mol
Exact Mass427.93
IUPAC Name1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(I)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9IN2O4S/c15-10-6-9-7-12(14(18)19)17(13(9)16-8-10)22(20,21)11-4-2-1-3-5-11/h1-8H,(H,18,19)
InChIKeyONPLACVRWZKSFI-UHFFFAOYSA-N
XLogP2.58
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridine
CID 121228726
6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 129186604
1-(benzenesulfonyl)-2-chloro-5-methylpyrrolo[2,3-b]pyridine
CID 121228705
[6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]methanol
CID 129186694
1-(benzenesulfonyl)-5-iodo-2,3-dihydropyrrolo[2,3-b]pyridine
CID 67961663
N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 86728024
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 166565528
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
CID 67228595
methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 86654496
3-iodoquinoline-8-carboxylic acid
CID 130624702
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
5-(benzenesulfonyl)-6-iodopyrrolo[2,3-b]pyrazine
CID 141293822

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 71299156) is 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1cc2cc(I)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is ONPLACVRWZKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O4S/c15-10-6-9-7-12(14(18)19)17(13(9)16-8-10)22(20,21)11-4-2-1-3-5-11/h1-8H,(H,18,19).
What are the key properties of 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 428.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 71299156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).