(2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

C26H20FNO3S — CID 25156259

About (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

(2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 25156259) has the molecular formula C26H20FNO3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
• PubChem CID: 25156259
• Molecular Formula: C26H20FNO3S
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.11
• IUPAC Name: (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
• SMILES: CC1(C)C2=C/C(=C\C=C(F)\C=C3\C(=O)c4ccccc4S3(=O)=O)C=CN2c2ccccc21
• InChI: InChI=1S/C26H20FNO3S/c1-26(2)20-8-4-5-9-21(20)28-14-13-17(15-24(26)28)11-12-18(27)16-23-25(29)19-7-3-6-10-22(19)32(23,30)31/h3-16H,1-2H3/b17-11-,18-12-,23-16-
• InChIKey: KAQGKZJCDHWSCF-CWOLBJNZSA-N
• XLogP: 5.53
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
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 (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?

The IUPAC name of (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 25156259) is (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.

What is the SMILES notation for (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?

The canonical SMILES for (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is CC1(C)C2=C/C(=C\C=C(F)\C=C3\C(=O)c4ccccc4S3(=O)=O)C=CN2c2ccccc21.

What is the InChIKey of (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?

The InChIKey is KAQGKZJCDHWSCF-CWOLBJNZSA-N. The full InChI is InChI=1S/C26H20FNO3S/c1-26(2)20-8-4-5-9-21(20)28-14-13-17(15-24(26)28)11-12-18(27)16-23-25(29)19-7-3-6-10-22(19)32(23,30)31/h3-16H,1-2H3/b17-11-,18-12-,23-16-.

What are the key properties of (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?

(2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 445.52 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(Z,4Z)-4-(10,10-dimethylpyrido[1,2-a]indol-8-ylidene)-2-fluorobut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 25156259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).