4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid

C21H20FNO4 — CID 155337909

IUPAC4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESCc1ccc(OC2CCC3(CC2)C(=O)Nc2ccc(C(=O)O)cc23)c(F)c1
InChIInChI=1S/C21H20FNO4/c1-12-2-5-18(16(22)10-12)27-14-6-8-21(9-7-14)15-11-13(19(24)25)3-4-17(15)23-20(21)26/h2-5,10-11,14H,6-9H2,1H3,(H,23,26)(H,24,25)
InChIKeyCUHZMIPKRFRWIQ-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.04
Rot. Bonds3

About 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid

4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (PubChem CID 155337909) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
PubChem CID155337909
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESCc1ccc(OC2CCC3(CC2)C(=O)Nc2ccc(C(=O)O)cc23)c(F)c1
InChIInChI=1S/C21H20FNO4/c1-12-2-5-18(16(22)10-12)27-14-6-8-21(9-7-14)15-11-13(19(24)25)3-4-17(15)23-20(21)26/h2-5,10-11,14H,6-9H2,1H3,(H,23,26)(H,24,25)
InChIKeyCUHZMIPKRFRWIQ-UHFFFAOYSA-N
XLogP4.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (CID 155337909) is 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is Cc1ccc(OC2CCC3(CC2)C(=O)Nc2ccc(C(=O)O)cc23)c(F)c1.
What is the InChIKey of 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is CUHZMIPKRFRWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-12-2-5-18(16(22)10-12)27-14-6-8-21(9-7-14)15-11-13(19(24)25)3-4-17(15)23-20(21)26/h2-5,10-11,14H,6-9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 155337909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).