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

C20H17ClFNO4 — CID 155337920

IUPAC4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCC(Oc3ccc(Cl)c(F)c3)CC1)C(=O)N2
InChIInChI=1S/C20H17ClFNO4/c21-15-3-2-13(10-16(15)22)27-12-5-7-20(8-6-12)14-9-11(18(24)25)1-4-17(14)23-19(20)26/h1-4,9-10,12H,5-8H2,(H,23,26)(H,24,25)
InChIKeyVGHSETDVKYNSEZ-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.39
Rot. Bonds3

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

4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (PubChem CID 155337920) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
PubChem CID155337920
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Name4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCC(Oc3ccc(Cl)c(F)c3)CC1)C(=O)N2
InChIInChI=1S/C20H17ClFNO4/c21-15-3-2-13(10-16(15)22)27-12-5-7-20(8-6-12)14-9-11(18(24)25)1-4-17(14)23-19(20)26/h1-4,9-10,12H,5-8H2,(H,23,26)(H,24,25)
InChIKeyVGHSETDVKYNSEZ-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

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

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Related Compounds

4'-(3-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337908
4'-(2-chloro-5-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337922
4'-(2-chloro-4-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337911
4'-(2,3-difluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337882
4'-(2-fluoro-4-methylphenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337909
4'-[2-fluoro-5-(trifluoromethyl)phenoxy]-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 155337948
4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid
CID 68557486
5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 86745341
4-chloro-3-fluorobenzoic acid
CID 2736536
1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;methyl 1'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate
CID 175778215
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
1'-(2-methylpropanoyl)-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid
CID 163399289

Frequently Asked Questions

What is the IUPAC name of 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid (CID 155337920) is 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(CCC(Oc3ccc(Cl)c(F)c3)CC1)C(=O)N2.
What is the InChIKey of 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is VGHSETDVKYNSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c21-15-3-2-13(10-16(15)22)27-12-5-7-20(8-6-12)14-9-11(18(24)25)1-4-17(14)23-19(20)26/h1-4,9-10,12H,5-8H2,(H,23,26)(H,24,25).
What are the key properties of 4'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid?
4'-(4-chloro-3-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'-(4-chloro-3-fluorophenoxy)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 155337920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).