(2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one

C21H19ClF2N2O2S — CID 143538652

IUPAC(2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one
SMILESCC(C)Oc1ccc(F)c(F)c1[C@H]1NC(=S)CC[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H19ClF2N2O2S/c1-10(2)28-15-6-5-13(23)18(24)17(15)19-21(8-7-16(29)26-19)12-4-3-11(22)9-14(12)25-20(21)27/h3-6,9-10,19H,7-8H2,1-2H3,(H,25,27)(H,26,29)/t19-,21-/m1/s1
InChIKeyQCHOAIPPARTCJD-TZIWHRDSSA-N
MW436.91 g/mol
LogP5.05
Rot. Bonds3

About (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one

(2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one (PubChem CID 143538652) has the molecular formula C21H19ClF2N2O2S and a molecular weight of 436.91 g/mol. Its IUPAC name is (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one
PubChem CID143538652
Molecular FormulaC21H19ClF2N2O2S
Molecular Weight436.91 g/mol
Exact Mass436.08
IUPAC Name(2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one
SMILESCC(C)Oc1ccc(F)c(F)c1[C@H]1NC(=S)CC[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H19ClF2N2O2S/c1-10(2)28-15-6-5-13(23)18(24)17(15)19-21(8-7-16(29)26-19)12-4-3-11(22)9-14(12)25-20(21)27/h3-6,9-10,19H,7-8H2,1-2H3,(H,25,27)(H,26,29)/t19-,21-/m1/s1
InChIKeyQCHOAIPPARTCJD-TZIWHRDSSA-N
XLogP5.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 67572966
(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,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(6-ethoxy-2,3-difluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 173488512
chlorobenzene;(3R,6'R)-6-chloro-6'-(3-fluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538330
chlorobenzene;(3R,6'R)-6-chloro-6'-(2,3-dimethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538505
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143820044
chlorobenzene;(2'R,3R)-6-chloro-2'-(5-fluoro-2-methoxyphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 143538645
6-chloro-3,3-difluoro-1H-indol-2-one
CID 58398958
(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
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
CID 143820043

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one?
The IUPAC name of (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one (CID 143538652) is (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one.
What is the SMILES notation for (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one?
The canonical SMILES for (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one is CC(C)Oc1ccc(F)c(F)c1[C@H]1NC(=S)CC[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one?
The InChIKey is QCHOAIPPARTCJD-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H19ClF2N2O2S/c1-10(2)28-15-6-5-13(23)18(24)17(15)19-21(8-7-16(29)26-19)12-4-3-11(22)9-14(12)25-20(21)27/h3-6,9-10,19H,7-8H2,1-2H3,(H,25,27)(H,26,29)/t19-,21-/m1/s1.
What are the key properties of (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one?
(2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one has a molecular weight of 436.91 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one is sourced from PubChem (CID 143538652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).