3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione

C23H17Br2N3O2 — CID 137393230

IUPAC3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3c[nH]c4c(Br)cccc34)C(=O)N(C)C2=O)c2cccc(Br)c21
InChIInChI=1S/C23H17Br2N3O2/c1-3-28-11-15(13-7-5-9-17(25)21(13)28)19-18(22(29)27(2)23(19)30)14-10-26-20-12(14)6-4-8-16(20)24/h4-11,26H,3H2,1-2H3
InChIKeyKICCDLDMFMRLDF-UHFFFAOYSA-N
MW527.22 g/mol
LogP5.58
Rot. Bonds3

About 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione

3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione (PubChem CID 137393230) has the molecular formula C23H17Br2N3O2 and a molecular weight of 527.22 g/mol. Its IUPAC name is 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione
PubChem CID137393230
Molecular FormulaC23H17Br2N3O2
Molecular Weight527.22 g/mol
Exact Mass524.97
IUPAC Name3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3c[nH]c4c(Br)cccc34)C(=O)N(C)C2=O)c2cccc(Br)c21
InChIInChI=1S/C23H17Br2N3O2/c1-3-28-11-15(13-7-5-9-17(25)21(13)28)19-18(22(29)27(2)23(19)30)14-10-26-20-12(14)6-4-8-16(20)24/h4-11,26H,3H2,1-2H3
InChIKeyKICCDLDMFMRLDF-UHFFFAOYSA-N
XLogP5.58
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.22
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione (CID 137393230) is 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione is CCn1cc(C2=C(c3c[nH]c4c(Br)cccc34)C(=O)N(C)C2=O)c2cccc(Br)c21.
What is the InChIKey of 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione?
The InChIKey is KICCDLDMFMRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N3O2/c1-3-28-11-15(13-7-5-9-17(25)21(13)28)19-18(22(29)27(2)23(19)30)14-10-26-20-12(14)6-4-8-16(20)24/h4-11,26H,3H2,1-2H3.
What are the key properties of 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione?
3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione has a molecular weight of 527.22 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 137393230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).