3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile

C20H17FN2O — CID 22019349

IUPAC3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIInChI=1S/C20H17FN2O/c21-16-9-13(12-22)8-15(10-16)14-4-5-18-17(11-14)20(19(24)23-18)6-2-1-3-7-20/h4-5,8-11H,1-3,6-7H2,(H,23,24)
InChIKeyKRVNQLOXQIJQEY-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.52
Rot. Bonds1

About 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile

3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile (PubChem CID 22019349) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile
PubChem CID22019349
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIInChI=1S/C20H17FN2O/c21-16-9-13(12-22)8-15(10-16)14-4-5-18-17(11-14)20(19(24)23-18)6-2-1-3-7-20/h4-5,8-11H,1-3,6-7H2,(H,23,24)
InChIKeyKRVNQLOXQIJQEY-UHFFFAOYSA-N
XLogP4.52
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile (CID 22019349) is 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile is N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1.
What is the InChIKey of 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
The InChIKey is KRVNQLOXQIJQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O/c21-16-9-13(12-22)8-15(10-16)14-4-5-18-17(11-14)20(19(24)23-18)6-2-1-3-7-20/h4-5,8-11H,1-3,6-7H2,(H,23,24).
What are the key properties of 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile?
3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile has a molecular weight of 320.37 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzonitrile is sourced from PubChem (CID 22019349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).