4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile

C19H16N2O — CID 143390976

IUPAC4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile
SMILESCC(=O)c1c(C)n(Cc2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C19H16N2O/c1-13-19(14(2)22)17-5-3-4-6-18(17)21(13)12-16-9-7-15(11-20)8-10-16/h3-10H,12H2,1-2H3
InChIKeySDXBDYUWUAQMLJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.07
Rot. Bonds3

About 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile

4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile (PubChem CID 143390976) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile
PubChem CID143390976
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile
SMILESCC(=O)c1c(C)n(Cc2ccc(C#N)cc2)c2ccccc12
InChIInChI=1S/C19H16N2O/c1-13-19(14(2)22)17-5-3-4-6-18(17)21(13)12-16-9-7-15(11-20)8-10-16/h3-10H,12H2,1-2H3
InChIKeySDXBDYUWUAQMLJ-UHFFFAOYSA-N
XLogP4.07
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]ethanone
CID 143391090
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892
4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 122181026
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 58989817
4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82064795
1-[2-methyl-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]ethanone
CID 21380816
2-methyl-1-(naphthalen-2-ylmethyl)indole-3-carboxamide
CID 91690131
4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
CID 84616706
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
4-[(3-propanoylindol-1-yl)methyl]benzonitrile
CID 955249
7-acetyl-5-benzyl-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 15476466
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile (CID 143390976) is 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile is CC(=O)c1c(C)n(Cc2ccc(C#N)cc2)c2ccccc12.
What is the InChIKey of 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile?
The InChIKey is SDXBDYUWUAQMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-13-19(14(2)22)17-5-3-4-6-18(17)21(13)12-16-9-7-15(11-20)8-10-16/h3-10H,12H2,1-2H3.
What are the key properties of 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile?
4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 143390976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).