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

C22H13BrN2O2 — CID 102042854

IUPAC3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)=C1Br
InChIInChI=1S/C22H13BrN2O2/c23-19-18(21(26)25-22(19)27)17-15-7-3-4-8-16(15)24-20(17)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,24H,(H,25,26,27)
InChIKeyZDLCKUCGRALROW-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.75
Rot. Bonds2

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

3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 102042854) has the molecular formula C22H13BrN2O2 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID102042854
Molecular FormulaC22H13BrN2O2
Molecular Weight417.26 g/mol
Exact Mass416.02
IUPAC Name3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)=C1Br
InChIInChI=1S/C22H13BrN2O2/c23-19-18(21(26)25-22(19)27)17-15-7-3-4-8-16(15)24-20(17)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,24H,(H,25,26,27)
InChIKeyZDLCKUCGRALROW-UHFFFAOYSA-N
XLogP4.75
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(2-naphthalen-2-yl-1H-indol-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-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione (CID 102042854) is 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)=C1Br.
What is the InChIKey of 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is ZDLCKUCGRALROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O2/c23-19-18(21(26)25-22(19)27)17-15-7-3-4-8-16(15)24-20(17)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,24H,(H,25,26,27).
What are the key properties of 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione?
3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 417.26 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-naphthalen-2-yl-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 102042854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).