4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione

C25H22N2O2 — CID 59616555

IUPAC4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)CC2=O)c2ccccc21
InChIInChI=1S/C25H22N2O2/c1-2-3-12-27-15-19(17-9-5-7-11-21(17)27)25-23(29)13-22(28)24(25)18-14-26-20-10-6-4-8-16(18)20/h4-11,14-15,26H,2-3,12-13H2,1H3
InChIKeyVSNJWHSQPRMCJT-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.38
Rot. Bonds5

About 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione

4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione (PubChem CID 59616555) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
PubChem CID59616555
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)CC2=O)c2ccccc21
InChIInChI=1S/C25H22N2O2/c1-2-3-12-27-15-19(17-9-5-7-11-21(17)27)25-23(29)13-22(28)24(25)18-14-26-20-10-6-4-8-16(18)20/h4-11,14-15,26H,2-3,12-13H2,1H3
InChIKeyVSNJWHSQPRMCJT-UHFFFAOYSA-N
XLogP5.38
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.38
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

4,5-bis(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;4-[1-[3-(dimethylamino)propyl]indol-3-yl]-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;4-(1H-indol-3-yl)-5-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]cyclopent-4-ene-1,3-dione;methane
CID 162271977
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
4-[1-(3-aminopropyl)indol-3-yl]-3-(1H-indol-3-yl)-1,2-dihydropyrrol-5-one
CID 126545523
3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide
CID 145482206
4-(6-bromo-1H-indol-3-yl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione
CID 161091738
3-[4-hydroxy-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409658
3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409210
1-butyl-N-(1-butylindol-3-yl)-N-(1H-indol-3-yl)indol-3-amine
CID 101242966
3-(1H-indol-3-yl)-4-[5-methoxy-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione
CID 22410625
3-[1-[3-(ethylamino)propyl]-4-methylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410114

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione (CID 59616555) is 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione is CCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)CC2=O)c2ccccc21.
What is the InChIKey of 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is VSNJWHSQPRMCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-2-3-12-27-15-19(17-9-5-7-11-21(17)27)25-23(29)13-22(28)24(25)18-14-26-20-10-6-4-8-16(18)20/h4-11,14-15,26H,2-3,12-13H2,1H3.
What are the key properties of 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione?
4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 382.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 59616555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).