(2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

C26H21NO5S — CID 58153125

IUPAC(2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESCC1(C)c2ccccc2-[n+]2ccc(C(/C=C/C=C3\C(=O)c4ccccc4S3(=O)=O)O[O-])cc21
InChIInChI=1S/C26H21NO5S/c1-26(2)19-9-4-5-10-20(19)27-15-14-17(16-24(26)27)21(32-29)11-7-13-23-25(28)18-8-3-6-12-22(18)33(23,30)31/h3-16,21H,1-2H3/b11-7+,23-13+
InChIKeyMZFBEZBPIWKPDC-QVQOGBIZSA-N
MW459.52 g/mol
LogP3.05
Rot. Bonds4

About (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one

(2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 58153125) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
PubChem CID58153125
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name(2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
SMILESCC1(C)c2ccccc2-[n+]2ccc(C(/C=C/C=C3\C(=O)c4ccccc4S3(=O)=O)O[O-])cc21
InChIInChI=1S/C26H21NO5S/c1-26(2)19-9-4-5-10-20(19)27-15-14-17(16-24(26)27)21(32-29)11-7-13-23-25(28)18-8-3-6-12-22(18)33(23,30)31/h3-16,21H,1-2H3/b11-7+,23-13+
InChIKeyMZFBEZBPIWKPDC-QVQOGBIZSA-N
XLogP3.05
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one (CID 58153125) is (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is CC1(C)c2ccccc2-[n+]2ccc(C(/C=C/C=C3\C(=O)c4ccccc4S3(=O)=O)O[O-])cc21.
What is the InChIKey of (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is MZFBEZBPIWKPDC-QVQOGBIZSA-N. The full InChI is InChI=1S/C26H21NO5S/c1-26(2)19-9-4-5-10-20(19)27-15-14-17(16-24(26)27)21(32-29)11-7-13-23-25(28)18-8-3-6-12-22(18)33(23,30)31/h3-16,21H,1-2H3/b11-7+,23-13+.
What are the key properties of (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one?
(2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 459.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-4-(10,10-dimethylpyrido[1,2-a]indol-5-ium-8-yl)-4-oxidooxybut-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 58153125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).