6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile

C28H28N4O2 — CID 134813042

IUPAC6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile
SMILESN#CCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCC#N)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H28N4O2/c29-17-9-1-3-11-19-31-23-15-7-5-13-21(23)25(27(31)33)26-22-14-6-8-16-24(22)32(28(26)34)20-12-4-2-10-18-30/h5-8,13-16H,1-4,9-12,19-20H2/b26-25+
InChIKeyZUTDNQPKIVSUIU-OCEACIFDSA-N
MW452.56 g/mol
LogP5.46
Rot. Bonds10

About 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile

6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile (PubChem CID 134813042) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile.

Molecular Properties

Compound Name6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile
PubChem CID134813042
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile
SMILESN#CCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCC#N)c3ccccc32)c2ccccc21
InChIInChI=1S/C28H28N4O2/c29-17-9-1-3-11-19-31-23-15-7-5-13-21(23)25(27(31)33)26-22-14-6-8-16-24(22)32(28(26)34)20-12-4-2-10-18-30/h5-8,13-16H,1-4,9-12,19-20H2/b26-25+
InChIKeyZUTDNQPKIVSUIU-OCEACIFDSA-N
XLogP5.46
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile?
The IUPAC name of 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile (CID 134813042) is 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile.
What is the SMILES notation for 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile?
The canonical SMILES for 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile is N#CCCCCCN1C(=O)/C(=C2/C(=O)N(CCCCCC#N)c3ccccc32)c2ccccc21.
What is the InChIKey of 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile?
The InChIKey is ZUTDNQPKIVSUIU-OCEACIFDSA-N. The full InChI is InChI=1S/C28H28N4O2/c29-17-9-1-3-11-19-31-23-15-7-5-13-21(23)25(27(31)33)26-22-14-6-8-16-24(22)32(28(26)34)20-12-4-2-10-18-30/h5-8,13-16H,1-4,9-12,19-20H2/b26-25+.
What are the key properties of 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile?
6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile has a molecular weight of 452.56 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile is sourced from PubChem (CID 134813042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).