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

C20H17ClFNO4 — CID 155337911

IUPAC4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCC(Oc3ccc(F)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C20H17ClFNO4/c21-15-10-12(22)2-4-17(15)27-13-5-7-20(8-6-13)14-9-11(18(24)25)1-3-16(14)23-19(20)26/h1-4,9-10,13H,5-8H2,(H,23,26)(H,24,25)
InChIKeyBNPCGXNALMRKPK-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.39
Rot. Bonds3

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

4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (PubChem CID 155337911) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
PubChem CID155337911
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Name4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCC(Oc3ccc(F)cc3Cl)CC1)C(=O)N2
InChIInChI=1S/C20H17ClFNO4/c21-15-10-12(22)2-4-17(15)27-13-5-7-20(8-6-13)14-9-11(18(24)25)1-3-16(14)23-19(20)26/h1-4,9-10,13H,5-8H2,(H,23,26)(H,24,25)
InChIKeyBNPCGXNALMRKPK-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (CID 155337911) is 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(CCC(Oc3ccc(F)cc3Cl)CC1)C(=O)N2.
What is the InChIKey of 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is BNPCGXNALMRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c21-15-10-12(22)2-4-17(15)27-13-5-7-20(8-6-13)14-9-11(18(24)25)1-3-16(14)23-19(20)26/h1-4,9-10,13H,5-8H2,(H,23,26)(H,24,25).
What are the key properties of 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 389.81 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 155337911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).