4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile

C21H13ClN2O — CID 122655667

IUPAC4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(Cl)c2-c2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C21H13ClN2O/c22-18-3-1-2-17(14-6-4-13(12-23)5-7-14)21(18)15-8-9-19-16(10-15)11-20(25)24-19/h1-10H,11H2,(H,24,25)
InChIKeyDCDQAELUXCPELU-UHFFFAOYSA-N
MW344.80 g/mol
LogP5.04
Rot. Bonds2

About 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile

4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile (PubChem CID 122655667) has the molecular formula C21H13ClN2O and a molecular weight of 344.80 g/mol. Its IUPAC name is 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile
PubChem CID122655667
Molecular FormulaC21H13ClN2O
Molecular Weight344.80 g/mol
Exact Mass344.07
IUPAC Name4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(Cl)c2-c2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C21H13ClN2O/c22-18-3-1-2-17(14-6-4-13(12-23)5-7-14)21(18)15-8-9-19-16(10-15)11-20(25)24-19/h1-10H,11H2,(H,24,25)
InChIKeyDCDQAELUXCPELU-UHFFFAOYSA-N
XLogP5.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.80
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 9816921
CID 9816921
CID 9817870
CID 9817870
CID 9837713
CID 9837713
CID 9860277
CID 9860277
CID 9860776
CID 9860776
CID 9948246
CID 9948246
CID 12042978
CID 12042978
CID 21986274
CID 21986274
CID 44343925
CID 44343925
CID 44343981
CID 44343981
CID 44344162
CID 44344162
CID 44344264
CID 44344264

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile (CID 122655667) is 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(Cl)c2-c2ccc3c(c2)CC(=O)N3)cc1.
What is the InChIKey of 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile?
The InChIKey is DCDQAELUXCPELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O/c22-18-3-1-2-17(14-6-4-13(12-23)5-7-14)21(18)15-8-9-19-16(10-15)11-20(25)24-19/h1-10H,11H2,(H,24,25).
What are the key properties of 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile?
4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile has a molecular weight of 344.80 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 122655667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).