3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione

C25H18ClN5O3 — CID 118704645

IUPAC3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Cl)cc23)=C1c1coc2ncccc12
InChIInChI=1S/C25H18ClN5O3/c26-15-4-5-20-17(11-15)18(12-31(20)9-2-8-30-10-7-27-14-30)21-22(24(33)29-23(21)32)19-13-34-25-16(19)3-1-6-28-25/h1,3-7,10-14H,2,8-9H2,(H,29,32,33)
InChIKeyLYBYCASWLHAROI-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.29
Rot. Bonds6

About 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione

3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione (PubChem CID 118704645) has the molecular formula C25H18ClN5O3 and a molecular weight of 471.90 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione
PubChem CID118704645
Molecular FormulaC25H18ClN5O3
Molecular Weight471.90 g/mol
Exact Mass471.11
IUPAC Name3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Cl)cc23)=C1c1coc2ncccc12
InChIInChI=1S/C25H18ClN5O3/c26-15-4-5-20-17(11-15)18(12-31(20)9-2-8-30-10-7-27-14-30)21-22(24(33)29-23(21)32)19-13-34-25-16(19)3-1-6-28-25/h1,3-7,10-14H,2,8-9H2,(H,29,32,33)
InChIKeyLYBYCASWLHAROI-UHFFFAOYSA-N
XLogP4.29
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione?
The IUPAC name of 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione (CID 118704645) is 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Cl)cc23)=C1c1coc2ncccc12.
What is the InChIKey of 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione?
The InChIKey is LYBYCASWLHAROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O3/c26-15-4-5-20-17(11-15)18(12-31(20)9-2-8-30-10-7-27-14-30)21-22(24(33)29-23(21)32)19-13-34-25-16(19)3-1-6-28-25/h1,3-7,10-14H,2,8-9H2,(H,29,32,33).
What are the key properties of 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione?
3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione has a molecular weight of 471.90 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-furo[2,3-b]pyridin-3-ylpyrrole-2,5-dione is sourced from PubChem (CID 118704645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).