3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione

C26H20N4O3 — CID 162677487

IUPAC3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione
SMILESCCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1
InChIInChI=1S/C26H20N4O3/c1-2-11-30-13-20(27-14-30)18-12-19(16-8-4-3-7-15(16)18)22-23(26(32)28-25(22)31)24-17-9-5-6-10-21(17)33-29-24/h3-10,12-14,18H,2,11H2,1H3,(H,28,31,32)
InChIKeyPORKDACDIRDJMV-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.07
Rot. Bonds5

About 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione

3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione (PubChem CID 162677487) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione
PubChem CID162677487
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione
SMILESCCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1
InChIInChI=1S/C26H20N4O3/c1-2-11-30-13-20(27-14-30)18-12-19(16-8-4-3-7-15(16)18)22-23(26(32)28-25(22)31)24-17-9-5-6-10-21(17)33-29-24/h3-10,12-14,18H,2,11H2,1H3,(H,28,31,32)
InChIKeyPORKDACDIRDJMV-UHFFFAOYSA-N
XLogP4.07
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione (CID 162677487) is 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione is CCCn1cnc(C2C=C(C3=C(c4noc5ccccc45)C(=O)NC3=O)c3ccccc32)c1.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione?
The InChIKey is PORKDACDIRDJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-2-11-30-13-20(27-14-30)18-12-19(16-8-4-3-7-15(16)18)22-23(26(32)28-25(22)31)24-17-9-5-6-10-21(17)33-29-24/h3-10,12-14,18H,2,11H2,1H3,(H,28,31,32).
What are the key properties of 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione?
3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione has a molecular weight of 436.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-4-[3-(1-propylimidazol-4-yl)-3H-inden-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 162677487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).