6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid

C25H17N3O4S — CID 129186604

IUPAC6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C25H17N3O4S/c29-25(30)22-13-7-12-21(27-22)19-14-18-15-23(17-8-3-1-4-9-17)28(24(18)26-16-19)33(31,32)20-10-5-2-6-11-20/h1-16H,(H,29,30)
InChIKeyZFAFYBXOOCJFCC-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.70
Rot. Bonds5

About 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid

6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid (PubChem CID 129186604) has the molecular formula C25H17N3O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
PubChem CID129186604
Molecular FormulaC25H17N3O4S
Molecular Weight455.50 g/mol
Exact Mass455.09
IUPAC Name6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C25H17N3O4S/c29-25(30)22-13-7-12-21(27-22)19-14-18-15-23(17-8-3-1-4-9-17)28(24(18)26-16-19)33(31,32)20-10-5-2-6-11-20/h1-16H,(H,29,30)
InChIKeyZFAFYBXOOCJFCC-UHFFFAOYSA-N
XLogP4.70
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid (CID 129186604) is 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cnc3c(c2)cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?
The InChIKey is ZFAFYBXOOCJFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4S/c29-25(30)22-13-7-12-21(27-22)19-14-18-15-23(17-8-3-1-4-9-17)28(24(18)26-16-19)33(31,32)20-10-5-2-6-11-20/h1-16H,(H,29,30).
What are the key properties of 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid?
6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 455.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 129186604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).