tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C26H29Cl2FN2O3 — CID 123776327

IUPACtert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCC(C)CC1NC(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H29Cl2FN2O3/c1-13(2)11-19-26(16-10-9-14(27)12-18(16)30-24(26)33)20(15-7-6-8-17(28)21(15)29)22(31-19)23(32)34-25(3,4)5/h6-10,12-13,19-20,22,31H,11H2,1-5H3,(H,30,33)
InChIKeyOCDDGPZNPKHINF-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.83
Rot. Bonds4

About tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 123776327) has the molecular formula C26H29Cl2FN2O3 and a molecular weight of 507.43 g/mol. Its IUPAC name is tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID123776327
Molecular FormulaC26H29Cl2FN2O3
Molecular Weight507.43 g/mol
Exact Mass506.15
IUPAC Nametert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCC(C)CC1NC(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C26H29Cl2FN2O3/c1-13(2)11-19-26(16-10-9-14(27)12-18(16)30-24(26)33)20(15-7-6-8-17(28)21(15)29)22(31-19)23(32)34-25(3,4)5/h6-10,12-13,19-20,22,31H,11H2,1-5H3,(H,30,33)
InChIKeyOCDDGPZNPKHINF-UHFFFAOYSA-N
XLogP5.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 67227725
ethyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 71723202
tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 56966570
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632751
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953
tert-butyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625211
tert-butyl (2'R,3'S,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625798
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 71722774
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[4-(4-propan-2-ylpiperazin-1-yl)butanoyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 123776327) is tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is CC(C)CC1NC(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is OCDDGPZNPKHINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN2O3/c1-13(2)11-19-26(16-10-9-14(27)12-18(16)30-24(26)33)20(15-7-6-8-17(28)21(15)29)22(31-19)23(32)34-25(3,4)5/h6-10,12-13,19-20,22,31H,11H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 507.43 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 123776327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).