4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile

C17H13N3O2 — CID 136996433

IUPAC4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile
SMILESCOc1ccc2[nH]c(O)c(/C=N/c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C17H13N3O2/c1-22-13-6-7-16-14(8-13)15(17(21)20-16)10-19-12-4-2-11(9-18)3-5-12/h2-8,10,20-21H,1H3/b19-10+
InChIKeyHFSBLZLZSNLAEI-VXLYETTFSA-N
MW291.31 g/mol
LogP3.50
Rot. Bonds3

About 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile

4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile (PubChem CID 136996433) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile
PubChem CID136996433
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile
SMILESCOc1ccc2[nH]c(O)c(/C=N/c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C17H13N3O2/c1-22-13-6-7-16-14(8-13)15(17(21)20-16)10-19-12-4-2-11(9-18)3-5-12/h2-8,10,20-21H,1H3/b19-10+
InChIKeyHFSBLZLZSNLAEI-VXLYETTFSA-N
XLogP3.50
TPSA81.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-indol-2-ol
CID 136996528
5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135481823
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 1040051
5-chloro-3-[(3,5-dimethoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135605392
5-methoxy-3-[(2-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 136996373
3-[(3-methoxyphenyl)iminomethyl]-5-methyl-1H-indol-2-ol
CID 136996527
4-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]phenol
CID 137107988
5-methoxy-3-[(2-methoxy-5-methylphenyl)iminomethyl]-1H-indol-2-ol
CID 136996378
3-[(2-bromo-4-methylphenyl)iminomethyl]-5-methoxy-1H-indol-2-ol
CID 136996408
3-[(2,5-dimethoxyphenyl)iminomethyl]-5-methyl-1H-indol-2-ol
CID 136996534
3-formyl-5-methoxy-1H-indole-2-carbonitrile
CID 71385404
4-[(3,5-dimethoxyphenyl)iminomethyl]benzonitrile
CID 86728880

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile?
The IUPAC name of 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile (CID 136996433) is 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile?
The canonical SMILES for 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile is COc1ccc2[nH]c(O)c(/C=N/c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile?
The InChIKey is HFSBLZLZSNLAEI-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-22-13-6-7-16-14(8-13)15(17(21)20-16)10-19-12-4-2-11(9-18)3-5-12/h2-8,10,20-21H,1H3/b19-10+.
What are the key properties of 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile?
4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 136996433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).