(E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

C53H41N3O2S6 — CID 138547618

IUPAC(E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
SMILESCCCN1C(=O)/C(=C2/C(=O)N(CCC)c3cc(-c4ccc(-c5ccc(/C=C(\CC)c6cccs6)s5)s4)ccc32)c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)c5cccs5)s4)s3)cc21
InChIInChI=1S/C53H41N3O2S6/c1-4-23-55-40-29-33(44-19-21-48(63-44)46-17-13-36(61-46)27-32(6-3)42-9-7-25-59-42)11-15-38(40)50(52(55)57)51-39-16-12-34(30-41(39)56(24-5-2)53(51)58)45-20-22-49(64-45)47-18-14-37(62-47)28-35(31-54)43-10-8-26-60-43/h7-22,25-30H,4-6,23-24H2,1-3H3/b32-27+,35-28+,51-50+
InChIKeyDYOWTQKZHGQBMY-XZWQDAHPSA-N
MW944.33 g/mol
LogP16.16
Rot. Bonds13

About (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

(E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 138547618) has the molecular formula C53H41N3O2S6 and a molecular weight of 944.33 g/mol. Its IUPAC name is (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
PubChem CID138547618
Molecular FormulaC53H41N3O2S6
Molecular Weight944.33 g/mol
Exact Mass943.15
IUPAC Name(E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
SMILESCCCN1C(=O)/C(=C2/C(=O)N(CCC)c3cc(-c4ccc(-c5ccc(/C=C(\CC)c6cccs6)s5)s4)ccc32)c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)c5cccs5)s4)s3)cc21
InChIInChI=1S/C53H41N3O2S6/c1-4-23-55-40-29-33(44-19-21-48(63-44)46-17-13-36(61-46)27-32(6-3)42-9-7-25-59-42)11-15-38(40)50(52(55)57)51-39-16-12-34(30-41(39)56(24-5-2)53(51)58)45-20-22-49(64-45)47-18-14-37(62-47)28-35(31-54)43-10-8-26-60-43/h7-22,25-30H,4-6,23-24H2,1-3H3/b32-27+,35-28+,51-50+
InChIKeyDYOWTQKZHGQBMY-XZWQDAHPSA-N
XLogP16.16
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.33
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile with MolForge

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Related Compounds

(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 138547662
3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 123663793
(E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 163728059
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 118041374
5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
CID 122502641
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
3-thiophen-2-ylpent-2-enenitrile
CID 76913769
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 70988880

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (CID 138547618) is (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is CCCN1C(=O)/C(=C2/C(=O)N(CCC)c3cc(-c4ccc(-c5ccc(/C=C(\CC)c6cccs6)s5)s4)ccc32)c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)c5cccs5)s4)s3)cc21.
What is the InChIKey of (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is DYOWTQKZHGQBMY-XZWQDAHPSA-N. The full InChI is InChI=1S/C53H41N3O2S6/c1-4-23-55-40-29-33(44-19-21-48(63-44)46-17-13-36(61-46)27-32(6-3)42-9-7-25-59-42)11-15-38(40)50(52(55)57)51-39-16-12-34(30-41(39)56(24-5-2)53(51)58)45-20-22-49(64-45)47-18-14-37(62-47)28-35(31-54)43-10-8-26-60-43/h7-22,25-30H,4-6,23-24H2,1-3H3/b32-27+,35-28+,51-50+.
What are the key properties of (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 944.33 g/mol, XLogP of 16.16, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 138547618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).