3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C21H14BrN3O2 — CID 5330709

IUPAC3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C21H14BrN3O2/c1-25-10-15(13-4-2-3-5-17(13)25)19-18(20(26)24-21(19)27)14-9-23-16-8-11(22)6-7-12(14)16/h2-10,23H,1H3,(H,24,26,27)
InChIKeyCNHCVDUMPFZTRK-UHFFFAOYSA-N
MW420.27 g/mol
LogP3.99
Rot. Bonds2

About 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 5330709) has the molecular formula C21H14BrN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID5330709
Molecular FormulaC21H14BrN3O2
Molecular Weight420.27 g/mol
Exact Mass419.03
IUPAC Name3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C21H14BrN3O2/c1-25-10-15(13-4-2-3-5-17(13)25)19-18(20(26)24-21(19)27)14-9-23-16-8-11(22)6-7-12(14)16/h2-10,23H,1H3,(H,24,26,27)
InChIKeyCNHCVDUMPFZTRK-UHFFFAOYSA-N
XLogP3.99
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-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-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 5330709) is 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is CNHCVDUMPFZTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O2/c1-25-10-15(13-4-2-3-5-17(13)25)19-18(20(26)24-21(19)27)14-9-23-16-8-11(22)6-7-12(14)16/h2-10,23H,1H3,(H,24,26,27).
What are the key properties of 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 420.27 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1H-indol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5330709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).