3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione

C24H19Br2N3O4 — CID 137393229

IUPAC3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(CO)c4cccc(Br)c34)C(=O)N(CO)C2=O)c2c(Br)cccc21
InChIInChI=1S/C24H19Br2N3O4/c1-2-27-9-13(19-15(25)5-3-7-17(19)27)21-22(24(33)29(12-31)23(21)32)14-10-28(11-30)18-8-4-6-16(26)20(14)18/h3-10,30-31H,2,11-12H2,1H3
InChIKeySKWRZFJSFIORQZ-UHFFFAOYSA-N
MW573.24 g/mol
LogP4.32
Rot. Bonds5

About 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione

3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione (PubChem CID 137393229) has the molecular formula C24H19Br2N3O4 and a molecular weight of 573.24 g/mol. Its IUPAC name is 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione
PubChem CID137393229
Molecular FormulaC24H19Br2N3O4
Molecular Weight573.24 g/mol
Exact Mass570.97
IUPAC Name3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(CO)c4cccc(Br)c34)C(=O)N(CO)C2=O)c2c(Br)cccc21
InChIInChI=1S/C24H19Br2N3O4/c1-2-27-9-13(19-15(25)5-3-7-17(19)27)21-22(24(33)29(12-31)23(21)32)14-10-28(11-30)18-8-4-6-16(26)20(14)18/h3-10,30-31H,2,11-12H2,1H3
InChIKeySKWRZFJSFIORQZ-UHFFFAOYSA-N
XLogP4.32
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.24
LogP ≤ 54.32
H-Bond Donors ≤ 52
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-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione (CID 137393229) is 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione is CCn1cc(C2=C(c3cn(CO)c4cccc(Br)c34)C(=O)N(CO)C2=O)c2c(Br)cccc21.
What is the InChIKey of 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione?
The InChIKey is SKWRZFJSFIORQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2N3O4/c1-2-27-9-13(19-15(25)5-3-7-17(19)27)21-22(24(33)29(12-31)23(21)32)14-10-28(11-30)18-8-4-6-16(26)20(14)18/h3-10,30-31H,2,11-12H2,1H3.
What are the key properties of 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione?
3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione has a molecular weight of 573.24 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione is sourced from PubChem (CID 137393229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).