(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one

C26H27ClIN3O5S — CID 59078917

IUPAC(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
SMILESC=C/C=C(I)\C(=C\Cl)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)cc1C(=O)N1CCOCC1
InChIInChI=1S/C26H27ClIN3O5S/c1-3-4-22(28)17(14-27)15-37(34,35)18-5-6-23-19(12-18)20(25(32)30-23)13-24-21(11-16(2)29-24)26(33)31-7-9-36-10-8-31/h3-4,6,11-14,18,29H,1,5,7-10,15H2,2H3,(H,30,32)/b17-14+,20-13-,22-4+
InChIKeyVLDCYGWYVMUOPE-BFWLRTKQSA-N
MW655.94 g/mol
LogP3.93
Rot. Bonds7

About (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one

(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one (PubChem CID 59078917) has the molecular formula C26H27ClIN3O5S and a molecular weight of 655.94 g/mol. Its IUPAC name is (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
PubChem CID59078917
Molecular FormulaC26H27ClIN3O5S
Molecular Weight655.94 g/mol
Exact Mass655.04
IUPAC Name(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
SMILESC=C/C=C(I)\C(=C\Cl)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)cc1C(=O)N1CCOCC1
InChIInChI=1S/C26H27ClIN3O5S/c1-3-4-22(28)17(14-27)15-37(34,35)18-5-6-23-19(12-18)20(25(32)30-23)13-24-21(11-16(2)29-24)26(33)31-7-9-36-10-8-31/h3-4,6,11-14,18,29H,1,5,7-10,15H2,2H3,(H,30,32)/b17-14+,20-13-,22-4+
InChIKeyVLDCYGWYVMUOPE-BFWLRTKQSA-N
XLogP3.93
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.94
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The IUPAC name of (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one (CID 59078917) is (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The canonical SMILES for (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one is C=C/C=C(I)\C(=C\Cl)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)cc1C(=O)N1CCOCC1.
What is the InChIKey of (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
The InChIKey is VLDCYGWYVMUOPE-BFWLRTKQSA-N. The full InChI is InChI=1S/C26H27ClIN3O5S/c1-3-4-22(28)17(14-27)15-37(34,35)18-5-6-23-19(12-18)20(25(32)30-23)13-24-21(11-16(2)29-24)26(33)31-7-9-36-10-8-31/h3-4,6,11-14,18,29H,1,5,7-10,15H2,2H3,(H,30,32)/b17-14+,20-13-,22-4+.
What are the key properties of (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one?
(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one has a molecular weight of 655.94 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one is sourced from PubChem (CID 59078917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).