2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid

C35H39Cl2FN2O6Si — CID 59419603

IUPAC2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(F)cc1[C@@H]1NC(=O)C[C@H](c2cc(Cl)ccc2OC(C)(C)C(=O)O)[C@@]12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C35H39Cl2FN2O6Si/c1-20-7-10-23(38)17-24(20)31-35(26-11-8-22(37)16-28(26)40(32(35)42)19-45-13-14-47(4,5)6)27(18-30(41)39-31)25-15-21(36)9-12-29(25)46-34(2,3)33(43)44/h7-12,15-17,27,31H,13-14,18-19H2,1-6H3,(H,39,41)(H,43,44)/t27-,31+,35-/m1/s1
InChIKeyXHHAGKGPTBTOAX-CJSQLPAHSA-N
MW701.69 g/mol
LogP7.62
Rot. Bonds10

About 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid

2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 59419603) has the molecular formula C35H39Cl2FN2O6Si and a molecular weight of 701.69 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
PubChem CID59419603
Molecular FormulaC35H39Cl2FN2O6Si
Molecular Weight701.69 g/mol
Exact Mass700.19
IUPAC Name2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(F)cc1[C@@H]1NC(=O)C[C@H](c2cc(Cl)ccc2OC(C)(C)C(=O)O)[C@@]12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C35H39Cl2FN2O6Si/c1-20-7-10-23(38)17-24(20)31-35(26-11-8-22(37)16-28(26)40(32(35)42)19-45-13-14-47(4,5)6)27(18-30(41)39-31)25-15-21(36)9-12-29(25)46-34(2,3)33(43)44/h7-12,15-17,27,31H,13-14,18-19H2,1-6H3,(H,39,41)(H,43,44)/t27-,31+,35-/m1/s1
InChIKeyXHHAGKGPTBTOAX-CJSQLPAHSA-N
XLogP7.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.69
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid
CID 76568015
methyl 2-[2-[(2'S,3S,4'R)-1-acetyl-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-methylpropanoate
CID 59419604
tert-butyl N-[2-[(2'S)-6-chloro-2'-(3-chlorophenyl)-4'-(5-fluoro-2-methylphenyl)-2-oxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-1'-yl]ethyl]carbamate
CID 59649532
2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-propanoylspiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide
CID 46852957
2-[4-chloro-2-[(3S)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-N-(2-formamidoethyl)-2-methylpropanamide
CID 143823448
2-[4-chloro-2-[(3S)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methyl-N-methylsulfonylpropanamide
CID 143823349
methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-4'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-2-methylpropanoate
CID 135026001
propyl 6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 75233052
2-[4-chloro-2-[6-chloro-2'-(5-fluoro-2-methylphenyl)-1-(2-methylpropanoyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethyl-N-methylsulfonylbutanamide
CID 75232920
methyl 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]phenoxy]-2-ethylbutanoate
CID 59428095
2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 46853126
methyl 2-[2-[6-bromo-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-4'-yl]-4-chlorophenoxy]-2-ethylbutanoate
CID 86632101

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid (CID 59419603) is 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid is Cc1ccc(F)cc1[C@@H]1NC(=O)C[C@H](c2cc(Cl)ccc2OC(C)(C)C(=O)O)[C@@]12C(=O)N(COCC[Si](C)(C)C)c1cc(Cl)ccc12.
What is the InChIKey of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XHHAGKGPTBTOAX-CJSQLPAHSA-N. The full InChI is InChI=1S/C35H39Cl2FN2O6Si/c1-20-7-10-23(38)17-24(20)31-35(26-11-8-22(37)16-28(26)40(32(35)42)19-45-13-14-47(4,5)6)27(18-30(41)39-31)25-15-21(36)9-12-29(25)46-34(2,3)33(43)44/h7-12,15-17,27,31H,13-14,18-19H2,1-6H3,(H,39,41)(H,43,44)/t27-,31+,35-/m1/s1.
What are the key properties of 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid?
2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 701.69 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2'S,3S,4'R)-6-chloro-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxo-1-(2-trimethylsilylethoxymethyl)spiro[indole-3,3'-piperidine]-4'-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59419603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).