2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile

C28H19N5O2 — CID 167153889

IUPAC2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCC(C)n1c2cc(-c3ccc(C=C(C#N)C#N)o3)ccc2c2oc(/C=C/C=C(C#N)C#N)cc21
InChIInChI=1S/C28H19N5O2/c1-3-18(2)33-25-12-21(27-10-8-23(34-27)11-20(16-31)17-32)7-9-24(25)28-26(33)13-22(35-28)6-4-5-19(14-29)15-30/h4-13,18H,3H2,1-2H3/b6-4+
InChIKeyMUAQOENECHIDEV-GQCTYLIASA-N
MW457.49 g/mol
LogP7.04
Rot. Bonds6

About 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 167153889) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID167153889
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCC(C)n1c2cc(-c3ccc(C=C(C#N)C#N)o3)ccc2c2oc(/C=C/C=C(C#N)C#N)cc21
InChIInChI=1S/C28H19N5O2/c1-3-18(2)33-25-12-21(27-10-8-23(34-27)11-20(16-31)17-32)7-9-24(25)28-26(33)13-22(35-28)6-4-5-19(14-29)15-30/h4-13,18H,3H2,1-2H3/b6-4+
InChIKeyMUAQOENECHIDEV-GQCTYLIASA-N
XLogP7.04
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 164563387
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
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
(2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile
CID 167153897
2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
CID 50884678
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-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307548
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 166701230
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
CID 1050401

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile (CID 167153889) is 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile is CCC(C)n1c2cc(-c3ccc(C=C(C#N)C#N)o3)ccc2c2oc(/C=C/C=C(C#N)C#N)cc21.
What is the InChIKey of 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is MUAQOENECHIDEV-GQCTYLIASA-N. The full InChI is InChI=1S/C28H19N5O2/c1-3-18(2)33-25-12-21(27-10-8-23(34-27)11-20(16-31)17-32)7-9-24(25)28-26(33)13-22(35-28)6-4-5-19(14-29)15-30/h4-13,18H,3H2,1-2H3/b6-4+.
What are the key properties of 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 457.49 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 167153889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).