(3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione

C25H30ClFN2O3S — CID 143538607

IUPAC(3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione
SMILESCC1CC(=O)N[C@H](c2cccc(F)c2)[C@@]12C(=O)N(COCCS(C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C25H30ClFN2O3S/c1-16-12-22(30)28-23(17-6-5-7-19(27)13-17)25(16)20-9-8-18(26)14-21(20)29(24(25)31)15-32-10-11-33(2,3)4/h5-9,13-14,16,23H,10-12,15H2,1-4H3,(H,28,30)/t16?,23-,25-/m1/s1
InChIKeyLGUKDDSRPUTKHR-SFKVQSMJSA-N
MW493.04 g/mol
LogP4.63
Rot. Bonds6

About (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione

(3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione (PubChem CID 143538607) has the molecular formula C25H30ClFN2O3S and a molecular weight of 493.04 g/mol. Its IUPAC name is (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione
PubChem CID143538607
Molecular FormulaC25H30ClFN2O3S
Molecular Weight493.04 g/mol
Exact Mass492.16
IUPAC Name(3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione
SMILESCC1CC(=O)N[C@H](c2cccc(F)c2)[C@@]12C(=O)N(COCCS(C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C25H30ClFN2O3S/c1-16-12-22(30)28-23(17-6-5-7-19(27)13-17)25(16)20-9-8-18(26)14-21(20)29(24(25)31)15-32-10-11-33(2,3)4/h5-9,13-14,16,23H,10-12,15H2,1-4H3,(H,28,30)/t16?,23-,25-/m1/s1
InChIKeyLGUKDDSRPUTKHR-SFKVQSMJSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.04
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2'R,3S,4'S,5'R) 6-chloro-4'-(3-chloro-2-fluoro-phenyl)-2'-(2,2-dimethyl-propyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 11512578
Spiro-oxindole, 5
CID 11526064
Spiro-oxindole, 10
CID 11541499
Spiro-oxindole, 7
CID 11620161
Spiro-oxindole, 6
CID 11663211
(2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
CID 49867311
Spiro-oxindole, 9
CID 11621174
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 44606480
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 44606481
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 69498032
CID 71023080
CID 71023080
(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5',5'-diethyl-N-(2-morpholin-4-ylethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71023185

Frequently Asked Questions

What is the IUPAC name of (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione (CID 143538607) is (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione is CC1CC(=O)N[C@H](c2cccc(F)c2)[C@@]12C(=O)N(COCCS(C)(C)C)c1cc(Cl)ccc12.
What is the InChIKey of (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is LGUKDDSRPUTKHR-SFKVQSMJSA-N. The full InChI is InChI=1S/C25H30ClFN2O3S/c1-16-12-22(30)28-23(17-6-5-7-19(27)13-17)25(16)20-9-8-18(26)14-21(20)29(24(25)31)15-32-10-11-33(2,3)4/h5-9,13-14,16,23H,10-12,15H2,1-4H3,(H,28,30)/t16?,23-,25-/m1/s1.
What are the key properties of (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione?
(3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 493.04 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6'R)-6-chloro-6'-(3-fluorophenyl)-4'-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]spiro[indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 143538607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).