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

C26H24N2O2 — CID 11967784

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

(4E)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 11967784) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4E)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4E)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 11967784
• Molecular Formula: C26H24N2O2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.18
• IUPAC Name: (4E)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
• SMILES: CC1(C)C(/C=C2/C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2O)=Nc2ccccc21
• InChI: 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/b16-14+,21-13+
• InChIKey: VIIQDTCKCNREAM-KITWBGPISA-N
• XLogP: 5.66
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-(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 (4E)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one (CID 11967784) is (4E)-2-[(E)-(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 (4E)-2-[(E)-(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 (4E)-2-[(E)-(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=C2/C(=O)C(/C=C3/Nc4ccccc4C3(C)C)=C2O)=Nc2ccccc21.

What is the InChIKey of (4E)-2-[(E)-(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-KITWBGPISA-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/b16-14+,21-13+.

What are the key properties of (4E)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one?

(4E)-2-[(E)-(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 (4E)-2-[(E)-(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 11967784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).