4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid

C22H21ClF2N2O4 — CID 168998378

IUPAC4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1C(F)F
InChIInChI=1S/C22H21ClF2N2O4/c23-13-1-4-18-17(11-13)22(21(30)26-18)5-7-27(8-6-22)9-10-31-14-2-3-15(20(28)29)16(12-14)19(24)25/h1-4,11-12,19H,5-10H2,(H,26,30)(H,28,29)
InChIKeyFXNSBHGDABAOHY-UHFFFAOYSA-N
MW450.87 g/mol
LogP4.34
Rot. Bonds6

About 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid

4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid (PubChem CID 168998378) has the molecular formula C22H21ClF2N2O4 and a molecular weight of 450.87 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid
PubChem CID168998378
Molecular FormulaC22H21ClF2N2O4
Molecular Weight450.87 g/mol
Exact Mass450.12
IUPAC Name4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1C(F)F
InChIInChI=1S/C22H21ClF2N2O4/c23-13-1-4-18-17(11-13)22(21(30)26-18)5-7-27(8-6-22)9-10-31-14-2-3-15(20(28)29)16(12-14)19(24)25/h1-4,11-12,19H,5-10H2,(H,26,30)(H,28,29)
InChIKeyFXNSBHGDABAOHY-UHFFFAOYSA-N
XLogP4.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid?
The IUPAC name of 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid (CID 168998378) is 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid is O=C(O)c1ccc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc1C(F)F.
What is the InChIKey of 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid?
The InChIKey is FXNSBHGDABAOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4/c23-13-1-4-18-17(11-13)22(21(30)26-18)5-7-27(8-6-22)9-10-31-14-2-3-15(20(28)29)16(12-14)19(24)25/h1-4,11-12,19H,5-10H2,(H,26,30)(H,28,29).
What are the key properties of 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid?
4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid has a molecular weight of 450.87 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-(difluoromethyl)benzoic acid is sourced from PubChem (CID 168998378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).