3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione

C25H17N5O4S — CID 13006217

IUPAC3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)C1=O
InChIInChI=1S/C25H17N5O4S/c1-29-24(31)20(18-13-28-22-16(18)9-5-11-26-22)21(25(29)32)19-14-30(23-17(19)10-6-12-27-23)35(33,34)15-7-3-2-4-8-15/h2-14H,1H3,(H,26,28)
InChIKeyFXPDOKSKWGVOGX-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.06
Rot. Bonds4

About 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione

3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 13006217) has the molecular formula C25H17N5O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
PubChem CID13006217
Molecular FormulaC25H17N5O4S
Molecular Weight483.51 g/mol
Exact Mass483.10
IUPAC Name3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
SMILESCN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)C1=O
InChIInChI=1S/C25H17N5O4S/c1-29-24(31)20(18-13-28-22-16(18)9-5-11-26-22)21(25(29)32)19-14-30(23-17(19)10-6-12-27-23)35(33,34)15-7-3-2-4-8-15/h2-14H,1H3,(H,26,28)
InChIKeyFXPDOKSKWGVOGX-UHFFFAOYSA-N
XLogP3.06
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 24749372
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione (CID 13006217) is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione is CN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)C1=O.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
The InChIKey is FXPDOKSKWGVOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O4S/c1-29-24(31)20(18-13-28-22-16(18)9-5-11-26-22)21(25(29)32)19-14-30(23-17(19)10-6-12-27-23)35(33,34)15-7-3-2-4-8-15/h2-14H,1H3,(H,26,28).
What are the key properties of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione?
3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 483.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 13006217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).