(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene

C31H22BrCl2F3N2O3 — CID 143820043

IUPAC(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
SMILESClc1ccccc1.O=C1CC[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C25H17BrClF3N2O3.C6H5Cl/c26-14-3-8-20(35-16-5-1-13(2-6-16)25(28,29)30)17(11-14)22-24(10-9-21(33)32-22)18-7-4-15(27)12-19(18)31-23(24)34;7-6-4-2-1-3-5-6/h1-8,11-12,22H,9-10H2,(H,31,34)(H,32,33);1-5H/t22-,24-;/m1./s1
InChIKeySTOPXHNNSSFLEL-NOURSWRJSA-N
MW678.33 g/mol
LogP9.09
Rot. Bonds3

About (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene

(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene (PubChem CID 143820043) has the molecular formula C31H22BrCl2F3N2O3 and a molecular weight of 678.33 g/mol. Its IUPAC name is (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene.

Molecular Properties

Compound Name(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
PubChem CID143820043
Molecular FormulaC31H22BrCl2F3N2O3
Molecular Weight678.33 g/mol
Exact Mass676.01
IUPAC Name(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
SMILESClc1ccccc1.O=C1CC[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C25H17BrClF3N2O3.C6H5Cl/c26-14-3-8-20(35-16-5-1-13(2-6-16)25(28,29)30)17(11-14)22-24(10-9-21(33)32-22)18-7-4-15(27)12-19(18)31-23(24)34;7-6-4-2-1-3-5-6/h1-8,11-12,22H,9-10H2,(H,31,34)(H,32,33);1-5H/t22-,24-;/m1./s1
InChIKeySTOPXHNNSSFLEL-NOURSWRJSA-N
XLogP9.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.33
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143820044
chlorobenzene;(3R,6'R)-6-chloro-6'-(2,3-dimethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538505
chlorobenzene;(3R,6'R)-6-chloro-6'-(3-fluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538330
(3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
CID 143538231
(3R,6'R)-6-chloro-6'-(2-ethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538298
(3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 173486976
4'-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloro-6'-(2,5-dichlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 76568133
(3R,6'R)-6-chloro-6'-[2-(2-hydroxyethoxy)-5-methylphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione;1-chloro-3-methylbenzene;ethane
CID 143819943
chlorobenzene;(3R)-6-chloro-6'-pentan-3-ylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538570
chlorobenzene;(2'R,3R)-6-chloro-2'-(5-fluoro-2-methoxyphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 143538645
(3R,4'R,6'R)-6-chloro-4'-(5-chloro-2-fluorophenyl)-6'-[5-fluoro-2-(4-methylphenoxy)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143819896
(3R,4'S,6'R)-6-chloro-6'-[5-fluoro-2-(4-methylphenoxy)phenyl]-4'-(3-fluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70999497

Frequently Asked Questions

What is the IUPAC name of (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
The IUPAC name of (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene (CID 143820043) is (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene.
What is the SMILES notation for (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
The canonical SMILES for (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene is Clc1ccccc1.O=C1CC[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
The InChIKey is STOPXHNNSSFLEL-NOURSWRJSA-N. The full InChI is InChI=1S/C25H17BrClF3N2O3.C6H5Cl/c26-14-3-8-20(35-16-5-1-13(2-6-16)25(28,29)30)17(11-14)22-24(10-9-21(33)32-22)18-7-4-15(27)12-19(18)31-23(24)34;7-6-4-2-1-3-5-6/h1-8,11-12,22H,9-10H2,(H,31,34)(H,32,33);1-5H/t22-,24-;/m1./s1.
What are the key properties of (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene has a molecular weight of 678.33 g/mol, XLogP of 9.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene is sourced from PubChem (CID 143820043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).