5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile

C17H15N3O2 — CID 135407162

IUPAC5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile
SMILES[H]/N=C1\C(C#N)=C2C=C(O)C=CC2(C)N1c1ccc(OC)cc1
InChIInChI=1S/C17H15N3O2/c1-17-8-7-12(21)9-15(17)14(10-18)16(19)20(17)11-3-5-13(22-2)6-4-11/h3-9,19,21H,1-2H3/b19-16+
InChIKeyPEIBQWXBHFSYQB-KNTRCKAVSA-N
MW293.33 g/mol
LogP3.08
Rot. Bonds2

About 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile

5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile (PubChem CID 135407162) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile
PubChem CID135407162
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile
SMILES[H]/N=C1\C(C#N)=C2C=C(O)C=CC2(C)N1c1ccc(OC)cc1
InChIInChI=1S/C17H15N3O2/c1-17-8-7-12(21)9-15(17)14(10-18)16(19)20(17)11-3-5-13(22-2)6-4-11/h3-9,19,21H,1-2H3/b19-16+
InChIKeyPEIBQWXBHFSYQB-KNTRCKAVSA-N
XLogP3.08
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.08
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

methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate
CID 135504697
2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile
CID 4247796
4-methoxy(13C)benzonitrile
CID 175991125
[(2R)-2-cyano-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] acetate
CID 101042375
2-imino-3-(4-methoxyphenyl)-1,3-benzoxazol-5-ol
CID 102189150
4-imino-1-(4-methoxyphenyl)-3-(4-methylphenyl)-5-sulfanylideneimidazolidin-2-one
CID 155817127
2-imino-7-methoxychromene-3-carbonitrile
CID 11401381
cyanic acid;4-methoxyphenol
CID 172812844
5-chloro-1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 63787921
1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carbonitrile
CID 71150273
9-ethyl-5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
CID 18866104
3-chloro-1-(4-methoxyphenyl)pyrrole-2,5-diol
CID 54573091

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile?
The IUPAC name of 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile (CID 135407162) is 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile.
What is the SMILES notation for 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile?
The canonical SMILES for 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile is [H]/N=C1\C(C#N)=C2C=C(O)C=CC2(C)N1c1ccc(OC)cc1.
What is the InChIKey of 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile?
The InChIKey is PEIBQWXBHFSYQB-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-17-8-7-12(21)9-15(17)14(10-18)16(19)20(17)11-3-5-13(22-2)6-4-11/h3-9,19,21H,1-2H3/b19-16+.
What are the key properties of 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile?
5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile has a molecular weight of 293.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-imino-1-(4-methoxyphenyl)-7a-methylindole-3-carbonitrile is sourced from PubChem (CID 135407162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).