(2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one

C32H28N2O6S2 — CID 166909825

IUPAC(2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one
SMILESC=C/C=C\C(=C/C=C)S(=O)(=O)N1/C(=C2\C(=O)c3ccccc3N2S(=O)(=O)C(/C=C\C)=C/C=C\C)C(=O)c2ccccc21
InChIInChI=1S/C32H28N2O6S2/c1-5-9-17-23(15-7-3)41(37,38)33-27-21-13-11-19-25(27)31(35)29(33)30-32(36)26-20-12-14-22-28(26)34(30)42(39,40)24(16-8-4)18-10-6-2/h5-22H,1,3H2,2,4H3/b10-6-,16-8-,17-9-,23-15+,24-18+,30-29+
InChIKeyJDUARJYKRVLWMM-WBRIIUIFSA-N
MW600.72 g/mol
LogP6.11
Rot. Bonds9

About (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one

(2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one (PubChem CID 166909825) has the molecular formula C32H28N2O6S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one.

Molecular Properties

Compound Name(2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one
PubChem CID166909825
Molecular FormulaC32H28N2O6S2
Molecular Weight600.72 g/mol
Exact Mass600.14
IUPAC Name(2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one
SMILESC=C/C=C\C(=C/C=C)S(=O)(=O)N1/C(=C2\C(=O)c3ccccc3N2S(=O)(=O)C(/C=C\C)=C/C=C\C)C(=O)c2ccccc21
InChIInChI=1S/C32H28N2O6S2/c1-5-9-17-23(15-7-3)41(37,38)33-27-21-13-11-19-25(27)31(35)29(33)30-32(36)26-20-12-14-22-28(26)34(30)42(39,40)24(16-8-4)18-10-6-2/h5-22H,1,3H2,2,4H3/b10-6-,16-8-,17-9-,23-15+,24-18+,30-29+
InChIKeyJDUARJYKRVLWMM-WBRIIUIFSA-N
XLogP6.11
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one?
The IUPAC name of (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one (CID 166909825) is (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one.
What is the SMILES notation for (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one?
The canonical SMILES for (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one is C=C/C=C\C(=C/C=C)S(=O)(=O)N1/C(=C2\C(=O)c3ccccc3N2S(=O)(=O)C(/C=C\C)=C/C=C\C)C(=O)c2ccccc21.
What is the InChIKey of (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one?
The InChIKey is JDUARJYKRVLWMM-WBRIIUIFSA-N. The full InChI is InChI=1S/C32H28N2O6S2/c1-5-9-17-23(15-7-3)41(37,38)33-27-21-13-11-19-25(27)31(35)29(33)30-32(36)26-20-12-14-22-28(26)34(30)42(39,40)24(16-8-4)18-10-6-2/h5-22H,1,3H2,2,4H3/b10-6-,16-8-,17-9-,23-15+,24-18+,30-29+.
What are the key properties of (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one?
(2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one has a molecular weight of 600.72 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one is sourced from PubChem (CID 166909825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).