2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile

C17H13ClN2O — CID 126473107

IUPAC2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile
SMILESCC1(Cc2ccccc2C#N)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C17H13ClN2O/c1-17(9-11-5-2-3-6-12(11)10-19)13-7-4-8-14(18)15(13)20-16(17)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZQOFSOYVPLVOIU-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.66
Rot. Bonds2

About 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile

2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile (PubChem CID 126473107) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile
PubChem CID126473107
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile
SMILESCC1(Cc2ccccc2C#N)C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C17H13ClN2O/c1-17(9-11-5-2-3-6-12(11)10-19)13-7-4-8-14(18)15(13)20-16(17)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZQOFSOYVPLVOIU-UHFFFAOYSA-N
XLogP3.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
CID 45120034
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
2-[[(4S)-4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7565535
2-chlorobenzonitrile
CID 139060041
3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107119968
2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
CID 11550663
2-chlorobenzonitrile;hydron
CID 131860473
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
ethyl (2R)-2-[(3S)-7-chloro-3-(nitromethyl)-2-oxo-1H-indol-3-yl]-2-cyanoacetate
CID 135003689
2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126164601
2-[[(4R)-4-(methoxymethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94819428
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile (CID 126473107) is 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile is CC1(Cc2ccccc2C#N)C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile?
The InChIKey is ZQOFSOYVPLVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-17(9-11-5-2-3-6-12(11)10-19)13-7-4-8-14(18)15(13)20-16(17)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile?
2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-3-methyl-2-oxo-1H-indol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 126473107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).