1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile

C31H25N3O2 — CID 89274752

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4ccc5[nH]c(C=O)cc5c4)c3)cc(C)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C31H25N3O2/c1-19-7-8-25(20(2)11-19)17-34-30(12-21(3)28(16-32)31(34)36)24-6-4-5-22(13-24)23-9-10-29-26(14-23)15-27(18-35)33-29/h4-15,18,33H,17H2,1-3H3
InChIKeyBXINKLMKGCDRKS-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.32
Rot. Bonds5

About 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 89274752) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID89274752
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4ccc5[nH]c(C=O)cc5c4)c3)cc(C)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C31H25N3O2/c1-19-7-8-25(20(2)11-19)17-34-30(12-21(3)28(16-32)31(34)36)24-6-4-5-22(13-24)23-9-10-29-26(14-23)15-27(18-35)33-29/h4-15,18,33H,17H2,1-3H3
InChIKeyBXINKLMKGCDRKS-UHFFFAOYSA-N
XLogP6.32
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 89274752) is 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3cccc(-c4ccc5[nH]c(C=O)cc5c4)c3)cc(C)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is BXINKLMKGCDRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c1-19-7-8-25(20(2)11-19)17-34-30(12-21(3)28(16-32)31(34)36)24-6-4-5-22(13-24)23-9-10-29-26(14-23)15-27(18-35)33-29/h4-15,18,33H,17H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 471.56 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 89274752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).