2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile

C26H20N4O2 — CID 5017396

IUPAC2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21
InChIInChI=1S/C26H20N4O2/c27-12-18-5-1-2-6-19(18)14-29-15-20(21-7-3-4-8-22(21)29)13-28-30-25(31)23-16-9-10-17(11-16)24(23)26(30)32/h1-10,13,15-17,23-24H,11,14H2
InChIKeyGIYYCLPFHQQRRU-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.70
Rot. Bonds4

About 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile

2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile (PubChem CID 5017396) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
PubChem CID5017396
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21
InChIInChI=1S/C26H20N4O2/c27-12-18-5-1-2-6-19(18)14-29-15-20(21-7-3-4-8-22(21)29)13-28-30-25(31)23-16-9-10-17(11-16)24(23)26(30)32/h1-10,13,15-17,23-24H,11,14H2
InChIKeyGIYYCLPFHQQRRU-UHFFFAOYSA-N
XLogP3.70
TPSA78.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,7S)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22525385
(1R,2S,6R,7R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98101385
(1R,2S,6R,7R)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410600
(1R,2S,6R,7R)-4-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413737
(1R,2S,6S,7R)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160787
(1S,2S,6R,7S,8R,10R)-4-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126184992
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
N-(4-chlorophenyl)-2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]acetamide
CID 3958131
(1R,2R,6S,7R,8S,10S)-4-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98081525
(1S,2S,6R,7S,8R,10R)-4-[(Z)-(1-benzylindol-3-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124717476
2-cyano-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5424462
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]-N-(3-fluorophenyl)acetamide
CID 4001596

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile (CID 5017396) is 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21.
What is the InChIKey of 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is GIYYCLPFHQQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c27-12-18-5-1-2-6-19(18)14-29-15-20(21-7-3-4-8-22(21)29)13-28-30-25(31)23-16-9-10-17(11-16)24(23)26(30)32/h1-10,13,15-17,23-24H,11,14H2.
What are the key properties of 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 420.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 5017396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).