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

C24H21N2O2+ — CID 72747161

IUPAC4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCC1=[N+](C)c2ccccc2C1=C1C(=O)C(c2c(C)n(C)c3ccccc23)=C1O
InChIInChI=1S/C24H20N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12H,1-4H3/p+1
InChIKeyDEWWMPDOAYYCKP-UHFFFAOYSA-O
MW369.44 g/mol
LogP4.54
Rot. Bonds1

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

4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one (PubChem CID 72747161) has the molecular formula C24H21N2O2+ and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
PubChem CID72747161
Molecular FormulaC24H21N2O2+
Molecular Weight369.44 g/mol
Exact Mass369.16
IUPAC Name4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCC1=[N+](C)c2ccccc2C1=C1C(=O)C(c2c(C)n(C)c3ccccc23)=C1O
InChIInChI=1S/C24H20N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12H,1-4H3/p+1
InChIKeyDEWWMPDOAYYCKP-UHFFFAOYSA-O
XLogP4.54
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dimethylindol-1-ium-3-ylidene)-4-(1,2-dimethylindol-3-yl)-3-hydroxycyclobutan-1-one
CID 90950679
3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one
CID 20764791
3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480670
[2-(1,2-dimethylindol-3-yl)phenyl]methanol
CID 143270609
1-benzyl-3,4-bis(1,2-dimethylindol-3-yl)pyrrole-2,5-dione
CID 101396833
4-(1,2-dimethylindol-3-yl)phenol
CID 82039937
(3E)-1,2-dimethyl-3-[(2E)-1,5,5-tris(1,2-dimethylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;ethane
CID 142180945
2-(1,2-dimethylindol-3-yl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82488144
3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 72652288
ethane;3-hydroxy-1,2-dimethylquinolin-4-one
CID 91289410
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
CID 11772955
6-(1,2-dimethylindol-3-yl)quinoline-5,8-dione
CID 22461862

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one (CID 72747161) is 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one is CC1=[N+](C)c2ccccc2C1=C1C(=O)C(c2c(C)n(C)c3ccccc23)=C1O.
What is the InChIKey of 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is DEWWMPDOAYYCKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-23(27)22(24(21)28)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12H,1-4H3/p+1.
What are the key properties of 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 369.44 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 72747161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).