(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile

C26H13N5O2 — CID 165376584

IUPAC(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C\C=C\c1ccc(-c2cccc3[nH]c(-c4ccc(/C=C(\C#N)[N+]#[C-])o4)cc23)o1
InChIInChI=1S/C26H13N5O2/c1-29-17(15-27)5-3-6-19-9-11-25(32-19)21-7-4-8-23-22(21)14-24(31-23)26-12-10-20(33-26)13-18(16-28)30-2/h3-14,31H/b6-3+,17-5-,18-13+
InChIKeySYBVUKWYGZMMAV-FQDZNYBUSA-N
MW427.42 g/mol
LogP6.81
Rot. Bonds5

About (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile

(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile (PubChem CID 165376584) has the molecular formula C26H13N5O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile
PubChem CID165376584
Molecular FormulaC26H13N5O2
Molecular Weight427.42 g/mol
Exact Mass427.11
IUPAC Name(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C\C=C\c1ccc(-c2cccc3[nH]c(-c4ccc(/C=C(\C#N)[N+]#[C-])o4)cc23)o1
InChIInChI=1S/C26H13N5O2/c1-29-17(15-27)5-3-6-19-9-11-25(32-19)21-7-4-8-23-22(21)14-24(31-23)26-12-10-20(33-26)13-18(16-28)30-2/h3-14,31H/b6-3+,17-5-,18-13+
InChIKeySYBVUKWYGZMMAV-FQDZNYBUSA-N
XLogP6.81
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile with MolForge

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Related Compounds

3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile
CID 171409055
3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3989383
2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 137390612
2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2850991
(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile
CID 176640732
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 130182106
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983
(Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium
CID 158657553
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90484481
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 726351
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
CID 7274580
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile (CID 165376584) is (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile is [C-]#[N+]/C(C#N)=C\C=C\c1ccc(-c2cccc3[nH]c(-c4ccc(/C=C(\C#N)[N+]#[C-])o4)cc23)o1.
What is the InChIKey of (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile?
The InChIKey is SYBVUKWYGZMMAV-FQDZNYBUSA-N. The full InChI is InChI=1S/C26H13N5O2/c1-29-17(15-27)5-3-6-19-9-11-25(32-19)21-7-4-8-23-22(21)14-24(31-23)26-12-10-20(33-26)13-18(16-28)30-2/h3-14,31H/b6-3+,17-5-,18-13+.
What are the key properties of (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile?
(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile has a molecular weight of 427.42 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile is sourced from PubChem (CID 165376584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).