4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one

C32H37N2O2+ — CID 132567442

IUPAC4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCn1cc(C2=C(O)C(=C3C=[N+](CCCCCC)c4ccccc43)C2=O)c2ccccc21
InChIInChI=1S/C32H36N2O2/c1-3-5-7-13-19-33-21-25(23-15-9-11-17-27(23)33)29-31(35)30(32(29)36)26-22-34(20-14-8-6-4-2)28-18-12-10-16-24(26)28/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3/p+1
InChIKeyCXBIARFYELWWJU-UHFFFAOYSA-O
MW481.66 g/mol
LogP7.84
Rot. Bonds11

About 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one

4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one (PubChem CID 132567442) has the molecular formula C32H37N2O2+ and a molecular weight of 481.66 g/mol. Its IUPAC name is 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
PubChem CID132567442
Molecular FormulaC32H37N2O2+
Molecular Weight481.66 g/mol
Exact Mass481.28
IUPAC Name4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCn1cc(C2=C(O)C(=C3C=[N+](CCCCCC)c4ccccc43)C2=O)c2ccccc21
InChIInChI=1S/C32H36N2O2/c1-3-5-7-13-19-33-21-25(23-15-9-11-17-27(23)33)29-31(35)30(32(29)36)26-22-34(20-14-8-6-4-2)28-18-12-10-16-24(26)28/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3/p+1
InChIKeyCXBIARFYELWWJU-UHFFFAOYSA-O
XLogP7.84
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(1-dodecylindol-3-yl)pyrrole-2,5-dione
CID 139200953
2-(1-butyl-5-ethylindol-1-ium-3-ylidene)-4-(1-butylindol-3-yl)cyclobutane-1,3-dione
CID 123321963
1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
CID 11409976
2-(1-dodecylindol-3-yl)-2-oxoacetamide
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3-(1-methylnaphthalen-2-yl)-1-pentylindole
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4-(1-butylindol-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione
CID 59616555
3-[1-(4-hydroxybutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327930
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
3-ethenyl-1-hexylindole
CID 141093384
N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 71019902
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
3-[1-(4-aminobutyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327933

Frequently Asked Questions

What is the IUPAC name of 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one (CID 132567442) is 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one is CCCCCCn1cc(C2=C(O)C(=C3C=[N+](CCCCCC)c4ccccc43)C2=O)c2ccccc21.
What is the InChIKey of 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is CXBIARFYELWWJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N2O2/c1-3-5-7-13-19-33-21-25(23-15-9-11-17-27(23)33)29-31(35)30(32(29)36)26-22-34(20-14-8-6-4-2)28-18-12-10-16-24(26)28/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3/p+1.
What are the key properties of 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 481.66 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 132567442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).