3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione

C21H12FN3O5 — CID 166938010

IUPAC3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESNn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C21H12FN3O5/c22-9-1-2-15-11(3-9)13(7-28-15)19-18(20(26)24-21(19)27)12-6-25(23)14-5-17-16(4-10(12)14)29-8-30-17/h1-7H,8,23H2,(H,24,26,27)
InChIKeyRKJHKFOPJSBTJD-UHFFFAOYSA-N
MW405.34 g/mol
LogP2.54
Rot. Bonds2

About 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione

3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione (PubChem CID 166938010) has the molecular formula C21H12FN3O5 and a molecular weight of 405.34 g/mol. Its IUPAC name is 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione
PubChem CID166938010
Molecular FormulaC21H12FN3O5
Molecular Weight405.34 g/mol
Exact Mass405.08
IUPAC Name3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESNn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C21H12FN3O5/c22-9-1-2-15-11(3-9)13(7-28-15)19-18(20(26)24-21(19)27)12-6-25(23)14-5-17-16(4-10(12)14)29-8-30-17/h1-7H,8,23H2,(H,24,26,27)
InChIKeyRKJHKFOPJSBTJD-UHFFFAOYSA-N
XLogP2.54
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione (CID 166938010) is 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione is Nn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3.
What is the InChIKey of 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
The InChIKey is RKJHKFOPJSBTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FN3O5/c22-9-1-2-15-11(3-9)13(7-28-15)19-18(20(26)24-21(19)27)12-6-25(23)14-5-17-16(4-10(12)14)29-8-30-17/h1-7H,8,23H2,(H,24,26,27).
What are the key properties of 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione?
3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione has a molecular weight of 405.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-[1,3]dioxolo[4,5-f]indol-7-yl)-4-(5-fluoro-1-benzofuran-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 166938010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).