2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

C35H26FN3O — CID 126370517

IUPAC2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C35H26FN3O/c1-23-7-13-26(14-8-23)33-31(19-37)35(40-34(33)27-15-9-24(2)10-16-27)38-20-28-22-39(32-6-4-3-5-30(28)32)21-25-11-17-29(36)18-12-25/h3-18,20,22H,21H2,1-2H3
InChIKeyOYTZYFLOAUWZLH-UHFFFAOYSA-N
MW523.61 g/mol
LogP8.99
Rot. Bonds6

About 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 126370517) has the molecular formula C35H26FN3O and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
PubChem CID126370517
Molecular FormulaC35H26FN3O
Molecular Weight523.61 g/mol
Exact Mass523.21
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C35H26FN3O/c1-23-7-13-26(14-8-23)33-31(19-37)35(40-34(33)27-15-9-24(2)10-16-27)38-20-28-22-39(32-6-4-3-5-30(28)32)21-25-11-17-29(36)18-12-25/h3-18,20,22H,21H2,1-2H3
InChIKeyOYTZYFLOAUWZLH-UHFFFAOYSA-N
XLogP8.99
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3-(furan-3-yl)indole
CID 56640868
N-[2-(1H-indol-3-yl)ethyl]-5-phenylfuran-2-amine
CID 155527359
(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 5713819
1-(Furan-2-yl)-2,3-diphenylindolizine-7-carbonitrile
CID 10546438
5-(4-Tert-butylphenyl)-1-[[4-(furan-3-yl)phenyl]methyl]indole
CID 164611681
2-[(1-Benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
CID 3958523
2-(((1H-Indol-3-yl)methylene)amino)-4,5-diphenylfuran-3-carbonitrile
CID 1246320
3-(2,5-Diphenylfuran-3-yl)-1,2-dimethylindole
CID 140896412
4-(5-fluoroindol-1-yl)-N-[[2-(2-furyl)phenyl]methyl]-N-methyl-butanamide
CID 46245228
2-{[(E)-1H-indol-3-ylmethylidene]amino}-4,5-diphenylfuran-3-carbonitrile
CID 135420127
3-(1-Benzofuran-2-yl)-1-benzylindole
CID 135058833
1-Benzyl-3-(furan-2-yl)indole
CID 69416444

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 126370517) is 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is Cc1ccc(-c2oc(N=Cc3cn(Cc4ccc(F)cc4)c4ccccc34)c(C#N)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is OYTZYFLOAUWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN3O/c1-23-7-13-26(14-8-23)33-31(19-37)35(40-34(33)27-15-9-24(2)10-16-27)38-20-28-22-39(32-6-4-3-5-30(28)32)21-25-11-17-29(36)18-12-25/h3-18,20,22H,21H2,1-2H3.
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 523.61 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126370517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).