1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile

C18H16N2 — CID 82090203

IUPAC1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccc(C)c(Cn2cc(C#N)c3ccccc32)c1
InChIInChI=1S/C18H16N2/c1-13-7-8-14(2)15(9-13)11-20-12-16(10-19)17-5-3-4-6-18(17)20/h3-9,12H,11H2,1-2H3
InChIKeyUUDKHBXGGWGATH-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.18
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile

1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile (PubChem CID 82090203) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile
PubChem CID82090203
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccc(C)c(Cn2cc(C#N)c3ccccc32)c1
InChIInChI=1S/C18H16N2/c1-13-7-8-14(2)15(9-13)11-20-12-16(10-19)17-5-3-4-6-18(17)20/h3-9,12H,11H2,1-2H3
InChIKeyUUDKHBXGGWGATH-UHFFFAOYSA-N
XLogP4.18
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile (CID 82090203) is 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile is Cc1ccc(C)c(Cn2cc(C#N)c3ccccc32)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile?
The InChIKey is UUDKHBXGGWGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-13-7-8-14(2)15(9-13)11-20-12-16(10-19)17-5-3-4-6-18(17)20/h3-9,12H,11H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile?
1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 82090203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).