4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione

C22H15BrN2O2 — CID 161091738

IUPAC4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)CC2=O)c2ccccc21
InChIInChI=1S/C22H15BrN2O2/c1-25-11-16(14-4-2-3-5-18(14)25)22-20(27)9-19(26)21(22)15-10-24-17-8-12(23)6-7-13(15)17/h2-8,10-11,24H,9H2,1H3
InChIKeyUHGOXTFYBUPROZ-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.87
Rot. Bonds2

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

4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione (PubChem CID 161091738) has the molecular formula C22H15BrN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione
PubChem CID161091738
Molecular FormulaC22H15BrN2O2
Molecular Weight419.28 g/mol
Exact Mass418.03
IUPAC Name4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)CC2=O)c2ccccc21
InChIInChI=1S/C22H15BrN2O2/c1-25-11-16(14-4-2-3-5-18(14)25)22-20(27)9-19(26)21(22)15-10-24-17-8-12(23)6-7-13(15)17/h2-8,10-11,24H,9H2,1H3
InChIKeyUHGOXTFYBUPROZ-UHFFFAOYSA-N
XLogP4.87
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 14855714
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3-[6-(2-methoxyethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 57195272
3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile
CID 23221069
3-(6-bromo-1-ethylindol-3-yl)-4-(6-bromo-1H-indol-3-yl)furan-2,5-dione
CID 174816686
3-[5-bromo-1-[2-(dimethylamino)ethyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409275
3,4-bis(1-methylindol-3-yl)furan-2,5-dione
CID 14525661
3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22556855
3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409607
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indole
CID 141098979
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione (CID 161091738) is 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione is Cn1cc(C2=C(c3c[nH]c4cc(Br)ccc34)C(=O)CC2=O)c2ccccc21.
What is the InChIKey of 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is UHGOXTFYBUPROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2/c1-25-11-16(14-4-2-3-5-18(14)25)22-20(27)9-19(26)21(22)15-10-24-17-8-12(23)6-7-13(15)17/h2-8,10-11,24H,9H2,1H3.
What are the key properties of 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 419.28 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 161091738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).