2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

C26H24N2O2 — CID 1215035

IUPAC2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCC1(C)C(C=C2C(=O)C(C=C3Nc4ccccc4C3(C)C)=C2O)=Nc2ccccc21
InChIInChI=1S/C26H24N2O2/c1-25(2)17-9-5-7-11-19(17)27-21(25)13-15-23(29)16(24(15)30)14-22-26(3,4)18-10-6-8-12-20(18)28-22/h5-14,27,29H,1-4H3
InChIKeyVIIQDTCKCNREAM-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.66
Rot. Bonds2

About 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 1215035) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID1215035
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCC1(C)C(C=C2C(=O)C(C=C3Nc4ccccc4C3(C)C)=C2O)=Nc2ccccc21
InChIInChI=1S/C26H24N2O2/c1-25(2)17-9-5-7-11-19(17)27-21(25)13-15-23(29)16(24(15)30)14-22-26(3,4)18-10-6-8-12-20(18)28-22/h5-14,27,29H,1-4H3
InChIKeyVIIQDTCKCNREAM-UHFFFAOYSA-N
XLogP5.66
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-4-((1,3,3-trimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1,3,3-trimethylindolin-2-ylidene)methyl)cyclobut-1-en-1-olate
CID 24191682
(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031060
(4Z)-2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 6916241
(4Z)-2-[(Z)-(5-bromo-3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(5-bromo-3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 127029941
(4Z)-3-hydroxy-2-[(Z)-(5-iodo-3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(5-iodo-3,3-dimethylindol-2-yl)methylidene]cyclobut-2-en-1-one
CID 127031057
(4Z)-4-[(1-ethyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031058
(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate
CID 18730364
4-((1-ethyl-3,3-dimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1-ethyl-3,3-dimethylindolin-2-ylidene)methyl)-3-oxocyclobut-1-en-1-olate
CID 57968376
2-((1E,3Z,5E,7E)-4-Carboxy-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-3H-indolium Iodide
CID 155895832
(4E)-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 57968360
(4E)-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 57968366
4-[[1-(Carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (CID 1215035) is 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is CC1(C)C(C=C2C(=O)C(C=C3Nc4ccccc4C3(C)C)=C2O)=Nc2ccccc21.
What is the InChIKey of 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is VIIQDTCKCNREAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-25(2)17-9-5-7-11-19(17)27-21(25)13-15-23(29)16(24(15)30)14-22-26(3,4)18-10-6-8-12-20(18)28-22/h5-14,27,29H,1-4H3.
What are the key properties of 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?
2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 396.49 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 1215035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).