2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile

C18H16N2O — CID 106794334

IUPAC2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile
SMILESCOc1cc(Cn2ccc3cc(C)ccc32)ccc1C#N
InChIInChI=1S/C18H16N2O/c1-13-3-6-17-15(9-13)7-8-20(17)12-14-4-5-16(11-19)18(10-14)21-2/h3-10H,12H2,1-2H3
InChIKeyXBQYSXGPAKMLPJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.88
Rot. Bonds3

About 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile

2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile (PubChem CID 106794334) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile
PubChem CID106794334
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile
SMILESCOc1cc(Cn2ccc3cc(C)ccc32)ccc1C#N
InChIInChI=1S/C18H16N2O/c1-13-3-6-17-15(9-13)7-8-20(17)12-14-4-5-16(11-19)18(10-14)21-2/h3-10H,12H2,1-2H3
InChIKeyXBQYSXGPAKMLPJ-UHFFFAOYSA-N
XLogP3.88
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-[(5-methylindol-1-yl)methyl]benzonitrile
CID 116623043
5-bromo-1-[(3,4-dimethoxyphenyl)methyl]indole
CID 116619663
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433
2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
CID 106788437
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]indole
CID 116619613
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
1-(methoxymethyl)-5-methylindole
CID 110831319
4-[(3-aminopyrazol-1-yl)methyl]-2-methoxybenzonitrile
CID 106787922
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
[1-[(3-bromo-4-methoxyphenyl)methyl]indol-5-yl]methanol
CID 102912864

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile (CID 106794334) is 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile is COc1cc(Cn2ccc3cc(C)ccc32)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile?
The InChIKey is XBQYSXGPAKMLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13-3-6-17-15(9-13)7-8-20(17)12-14-4-5-16(11-19)18(10-14)21-2/h3-10H,12H2,1-2H3.
What are the key properties of 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile?
2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106794334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).