(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one

C63H96N2O4S — CID 118667959

IUPAC(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c3cc(-c4scc5c4OCCO5)ccc32)c2ccc(C)cc21
InChIInChI=1S/C63H96N2O4S/c1-6-10-14-18-22-24-28-32-36-50(34-30-26-20-16-12-8-3)46-64-55-44-49(5)38-40-53(55)58(62(64)66)59-54-41-39-52(61-60-57(48-70-61)68-42-43-69-60)45-56(54)65(63(59)67)47-51(35-31-27-21-17-13-9-4)37-33-29-25-23-19-15-11-7-2/h38-41,44-45,48,50-51H,6-37,42-43,46-47H2,1-5H3/b59-58+
InChIKeyLXDBPHGQGHKHMC-NTDNRIHLSA-N
MW977.54 g/mol
LogP18.89
Rot. Bonds37

About (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one

(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one (PubChem CID 118667959) has the molecular formula C63H96N2O4S and a molecular weight of 977.54 g/mol. Its IUPAC name is (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one.

Molecular Properties

Compound Name(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one
PubChem CID118667959
Molecular FormulaC63H96N2O4S
Molecular Weight977.54 g/mol
Exact Mass976.71
IUPAC Name(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c3cc(-c4scc5c4OCCO5)ccc32)c2ccc(C)cc21
InChIInChI=1S/C63H96N2O4S/c1-6-10-14-18-22-24-28-32-36-50(34-30-26-20-16-12-8-3)46-64-55-44-49(5)38-40-53(55)58(62(64)66)59-54-41-39-52(61-60-57(48-70-61)68-42-43-69-60)45-56(54)65(63(59)67)47-51(35-31-27-21-17-13-9-4)37-33-29-25-23-19-15-11-7-2/h38-41,44-45,48,50-51H,6-37,42-43,46-47H2,1-5H3/b59-58+
InChIKeyLXDBPHGQGHKHMC-NTDNRIHLSA-N
XLogP18.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.54
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one?
The IUPAC name of (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one (CID 118667959) is (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one.
What is the SMILES notation for (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one?
The canonical SMILES for (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)/C(=C2/C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)c3cc(-c4scc5c4OCCO5)ccc32)c2ccc(C)cc21.
What is the InChIKey of (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one?
The InChIKey is LXDBPHGQGHKHMC-NTDNRIHLSA-N. The full InChI is InChI=1S/C63H96N2O4S/c1-6-10-14-18-22-24-28-32-36-50(34-30-26-20-16-12-8-3)46-64-55-44-49(5)38-40-53(55)58(62(64)66)59-54-41-39-52(61-60-57(48-70-61)68-42-43-69-60)45-56(54)65(63(59)67)47-51(35-31-27-21-17-13-9-4)37-33-29-25-23-19-15-11-7-2/h38-41,44-45,48,50-51H,6-37,42-43,46-47H2,1-5H3/b59-58+.
What are the key properties of (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one?
(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one has a molecular weight of 977.54 g/mol, XLogP of 18.89, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one is sourced from PubChem (CID 118667959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).