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

C19H17N3O2S — CID 71120203

IUPAC3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCC1=C(c2cn(CCCc3cccs3)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C19H17N3O2S/c1-12-16(19(24)21-18(12)23)15-11-22(17-14(15)7-2-8-20-17)9-3-5-13-6-4-10-25-13/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,21,23,24)
InChIKeyVYYZZCJJXWKVFA-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.16
Rot. Bonds5

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

3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (PubChem CID 71120203) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
PubChem CID71120203
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILESCC1=C(c2cn(CCCc3cccs3)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C19H17N3O2S/c1-12-16(19(24)21-18(12)23)15-11-22(17-14(15)7-2-8-20-17)9-3-5-13-6-4-10-25-13/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,21,23,24)
InChIKeyVYYZZCJJXWKVFA-UHFFFAOYSA-N
XLogP3.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (CID 71120203) is 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is CC1=C(c2cn(CCCc3cccs3)c3ncccc23)C(=O)NC1=O.
What is the InChIKey of 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
The InChIKey is VYYZZCJJXWKVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-16(19(24)21-18(12)23)15-11-22(17-14(15)7-2-8-20-17)9-3-5-13-6-4-10-25-13/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,21,23,24).
What are the key properties of 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?
3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione has a molecular weight of 351.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(3-thiophen-2-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 71120203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).