(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

C26H22I2N2O2 — CID 127031057

About (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

(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 (PubChem CID 127031057) has the molecular formula C26H22I2N2O2 and a molecular weight of 648.28 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 127031057
• Molecular Formula: C26H22I2N2O2
• Molecular Weight: 648.28 g/mol
• Exact Mass: 647.98
• IUPAC Name: (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
• SMILES: CC1(C)C(/C=C2\C(=O)C(/C=C3\Nc4ccc(I)cc4C3(C)C)=C2O)=Nc2ccc(I)cc21
• InChI: InChI=1S/C26H22I2N2O2/c1-25(2)17-9-13(27)5-7-19(17)29-21(25)11-15-23(31)16(24(15)32)12-22-26(3,4)18-10-14(28)6-8-20(18)30-22/h5-12,29,31H,1-4H3/b16-12-,21-11-
• InChIKey: CHJFECVFKVBQNZ-LJBXYPOMSA-N
• XLogP: 6.87
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.28
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)C(/C=C2\C(=O)C(/C=C3\Nc4ccc(I)cc4C3(C)C)=C2O)=Nc2ccc(I)cc21.

What is the InChIKey of (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?

The InChIKey is CHJFECVFKVBQNZ-LJBXYPOMSA-N. The full InChI is InChI=1S/C26H22I2N2O2/c1-25(2)17-9-13(27)5-7-19(17)29-21(25)11-15-23(31)16(24(15)32)12-22-26(3,4)18-10-14(28)6-8-20(18)30-22/h5-12,29,31H,1-4H3/b16-12-,21-11-.

What are the key properties of (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?

(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 has a molecular weight of 648.28 g/mol, XLogP of 6.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 127031057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).