(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one

C60H74N2O2S4 — CID 102171621

IUPAC(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)N(CC(CC)CCCC)C(=O)/C4=C3/C(=O)N(CC(CC)CCCC)c4cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc43)s2)s1
InChIInChI=1S/C60H74N2O2S4/c1-7-13-17-19-23-45-27-31-53(65-45)55-35-33-51(67-55)43-25-29-47-49(37-43)61(39-41(11-5)21-15-9-3)59(63)57(47)58-48-30-26-44(38-50(48)62(60(58)64)40-42(12-6)22-16-10-4)52-34-36-56(68-52)54-32-28-46(66-54)24-20-18-14-8-2/h25-38,41-42H,7-24,39-40H2,1-6H3/b58-57+
InChIKeyRSUUCORXPFORGI-UPRQXYPZSA-N
MW983.53 g/mol
LogP18.88
Rot. Bonds26

About (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one

(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one (PubChem CID 102171621) has the molecular formula C60H74N2O2S4 and a molecular weight of 983.53 g/mol. Its IUPAC name is (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one.

Molecular Properties

Compound Name(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one
PubChem CID102171621
Molecular FormulaC60H74N2O2S4
Molecular Weight983.53 g/mol
Exact Mass982.46
IUPAC Name(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)N(CC(CC)CCCC)C(=O)/C4=C3/C(=O)N(CC(CC)CCCC)c4cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc43)s2)s1
InChIInChI=1S/C60H74N2O2S4/c1-7-13-17-19-23-45-27-31-53(65-45)55-35-33-51(67-55)43-25-29-47-49(37-43)61(39-41(11-5)21-15-9-3)59(63)57(47)58-48-30-26-44(38-50(48)62(60(58)64)40-42(12-6)22-16-10-4)52-34-36-56(68-52)54-32-28-46(66-54)24-20-18-14-8-2/h25-38,41-42H,7-24,39-40H2,1-6H3/b58-57+
InChIKeyRSUUCORXPFORGI-UPRQXYPZSA-N
XLogP18.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.53
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one?
The IUPAC name of (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one (CID 102171621) is (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one.
What is the SMILES notation for (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one?
The canonical SMILES for (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one is CCCCCCc1ccc(-c2ccc(-c3ccc4c(c3)N(CC(CC)CCCC)C(=O)/C4=C3/C(=O)N(CC(CC)CCCC)c4cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccc43)s2)s1.
What is the InChIKey of (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one?
The InChIKey is RSUUCORXPFORGI-UPRQXYPZSA-N. The full InChI is InChI=1S/C60H74N2O2S4/c1-7-13-17-19-23-45-27-31-53(65-45)55-35-33-51(67-55)43-25-29-47-49(37-43)61(39-41(11-5)21-15-9-3)59(63)57(47)58-48-30-26-44(38-50(48)62(60(58)64)40-42(12-6)22-16-10-4)52-34-36-56(68-52)54-32-28-46(66-54)24-20-18-14-8-2/h25-38,41-42H,7-24,39-40H2,1-6H3/b58-57+.
What are the key properties of (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one?
(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one has a molecular weight of 983.53 g/mol, XLogP of 18.88, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indol-2-one is sourced from PubChem (CID 102171621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).