3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile

C23H19N3O — CID 138494685

IUPAC3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile
SMILESCOc1ccc(-n2cc(-c3cccc(N)c3C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C23H19N3O/c1-15-19(4-3-5-22(15)25)21-14-26(17-7-9-18(27-2)10-8-17)23-11-6-16(13-24)12-20(21)23/h3-12,14H,25H2,1-2H3
InChIKeyFVWLGLZEZTWPEM-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.07
Rot. Bonds3

About 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile

3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile (PubChem CID 138494685) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile
PubChem CID138494685
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile
SMILESCOc1ccc(-n2cc(-c3cccc(N)c3C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C23H19N3O/c1-15-19(4-3-5-22(15)25)21-14-26(17-7-9-18(27-2)10-8-17)23-11-6-16(13-24)12-20(21)23/h3-12,14H,25H2,1-2H3
InChIKeyFVWLGLZEZTWPEM-UHFFFAOYSA-N
XLogP5.07
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile (CID 138494685) is 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile is COc1ccc(-n2cc(-c3cccc(N)c3C)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile?
The InChIKey is FVWLGLZEZTWPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-15-19(4-3-5-22(15)25)21-14-26(17-7-9-18(27-2)10-8-17)23-11-6-16(13-24)12-20(21)23/h3-12,14H,25H2,1-2H3.
What are the key properties of 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile?
3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenyl)-1-(4-methoxyphenyl)indole-5-carbonitrile is sourced from PubChem (CID 138494685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).