3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione

C22H14Br2N2O3 — CID 174816686

IUPAC3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione
SMILESCCn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)OC2=O)c2ccc(Br)cc21
InChIInChI=1S/C22H14Br2N2O3/c1-2-26-10-16(14-6-4-12(24)8-18(14)26)20-19(21(27)29-22(20)28)15-9-25-17-7-11(23)3-5-13(15)17/h3-10,25H,2H2,1H3
InChIKeyWEQKJWHPKZFVML-UHFFFAOYSA-N
MW514.17 g/mol
LogP5.66
Rot. Bonds3

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

3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione (PubChem CID 174816686) has the molecular formula C22H14Br2N2O3 and a molecular weight of 514.17 g/mol. Its IUPAC name is 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione.

Molecular Properties

Compound Name3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione
PubChem CID174816686
Molecular FormulaC22H14Br2N2O3
Molecular Weight514.17 g/mol
Exact Mass511.94
IUPAC Name3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione
SMILESCCn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)OC2=O)c2ccc(Br)cc21
InChIInChI=1S/C22H14Br2N2O3/c1-2-26-10-16(14-6-4-12(24)8-18(14)26)20-19(21(27)29-22(20)28)15-9-25-17-7-11(23)3-5-13(15)17/h3-10,25H,2H2,1H3
InChIKeyWEQKJWHPKZFVML-UHFFFAOYSA-N
XLogP5.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.17
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione?
The IUPAC name of 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione (CID 174816686) is 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione.
What is the SMILES notation for 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione?
The canonical SMILES for 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione is CCn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)OC2=O)c2ccc(Br)cc21.
What is the InChIKey of 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione?
The InChIKey is WEQKJWHPKZFVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2O3/c1-2-26-10-16(14-6-4-12(24)8-18(14)26)20-19(21(27)29-22(20)28)15-9-25-17-7-11(23)3-5-13(15)17/h3-10,25H,2H2,1H3.
What are the key properties of 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione?
3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione has a molecular weight of 514.17 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione is sourced from PubChem (CID 174816686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).