2-[(3-butanoylindol-1-yl)methyl]benzonitrile

C20H18N2O — CID 3392442

IUPAC2-[(3-butanoylindol-1-yl)methyl]benzonitrile
SMILESCCCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C20H18N2O/c1-2-7-20(23)18-14-22(19-11-6-5-10-17(18)19)13-16-9-4-3-8-15(16)12-21/h3-6,8-11,14H,2,7,13H2,1H3
InChIKeyFJXHXXVNQHIIKA-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.54
Rot. Bonds5

About 2-[(3-butanoylindol-1-yl)methyl]benzonitrile

2-[(3-butanoylindol-1-yl)methyl]benzonitrile (PubChem CID 3392442) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(3-butanoylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-butanoylindol-1-yl)methyl]benzonitrile
PubChem CID3392442
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name2-[(3-butanoylindol-1-yl)methyl]benzonitrile
SMILESCCCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C20H18N2O/c1-2-7-20(23)18-14-22(19-11-6-5-10-17(18)19)13-16-9-4-3-8-15(16)12-21/h3-6,8-11,14H,2,7,13H2,1H3
InChIKeyFJXHXXVNQHIIKA-UHFFFAOYSA-N
XLogP4.54
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
4-[(3-propanoylindol-1-yl)methyl]benzonitrile
CID 955249
1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
CID 3579948
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
2-cyano-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5424462
6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
CID 23456707
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234574

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butanoylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-butanoylindol-1-yl)methyl]benzonitrile (CID 3392442) is 2-[(3-butanoylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-butanoylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-butanoylindol-1-yl)methyl]benzonitrile is CCCC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12.
What is the InChIKey of 2-[(3-butanoylindol-1-yl)methyl]benzonitrile?
The InChIKey is FJXHXXVNQHIIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-2-7-20(23)18-14-22(19-11-6-5-10-17(18)19)13-16-9-4-3-8-15(16)12-21/h3-6,8-11,14H,2,7,13H2,1H3.
What are the key properties of 2-[(3-butanoylindol-1-yl)methyl]benzonitrile?
2-[(3-butanoylindol-1-yl)methyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butanoylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 3392442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).