tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate

C34H33BrCl2FN3O5 — CID 66640665

IUPACtert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)c(F)c2[C@@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C34H33BrCl2FN3O5/c1-33(2,3)46-32(44)41-13-11-21(12-14-41)45-26-10-9-24(35)29(38)28(26)30-34(22-8-7-20(37)16-25(22)39-31(34)43)23(17-27(42)40-30)18-5-4-6-19(36)15-18/h4-10,15-16,21,23,30H,11-14,17H2,1-3H3,(H,39,43)(H,40,42)/t23-,30-,34-/m0/s1
InChIKeyQYNUHVQINWZYJF-JBJVSMRMSA-N
MW733.46 g/mol
LogP7.91
Rot. Bonds4

About tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 66640665) has the molecular formula C34H33BrCl2FN3O5 and a molecular weight of 733.46 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
PubChem CID66640665
Molecular FormulaC34H33BrCl2FN3O5
Molecular Weight733.46 g/mol
Exact Mass731.10
IUPAC Nametert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)c(F)c2[C@@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C34H33BrCl2FN3O5/c1-33(2,3)46-32(44)41-13-11-21(12-14-41)45-26-10-9-24(35)29(38)28(26)30-34(22-8-7-20(37)16-25(22)39-31(34)43)23(17-27(42)40-30)18-5-4-6-19(36)15-18/h4-10,15-16,21,23,30H,11-14,17H2,1-3H3,(H,39,43)(H,40,42)/t23-,30-,34-/m0/s1
InChIKeyQYNUHVQINWZYJF-JBJVSMRMSA-N
XLogP7.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.46
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 66641102
4'-[2-(1-acetylpiperidin-4-yl)oxy-5-bromophenyl]-6-chloro-6'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 77285149
(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
6'-[5-bromo-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 76568180
CID 89176532
CID 89176532
(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-(2,4-difluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68961944
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70999482
(3S,4'R,6'S)-6-chloro-6'-(2-chlorophenyl)-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958160
1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide
CID 67362142
(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
6-chloro-4'-(3-chlorophenyl)-6'-(3-fluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione;1-methoxyethyl(trimethyl)silane
CID 86622028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate (CID 66640665) is tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Br)c(F)c2[C@@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is QYNUHVQINWZYJF-JBJVSMRMSA-N. The full InChI is InChI=1S/C34H33BrCl2FN3O5/c1-33(2,3)46-32(44)41-13-11-21(12-14-41)45-26-10-9-24(35)29(38)28(26)30-34(22-8-7-20(37)16-25(22)39-31(34)43)23(17-27(42)40-30)18-5-4-6-19(36)15-18/h4-10,15-16,21,23,30H,11-14,17H2,1-3H3,(H,39,43)(H,40,42)/t23-,30-,34-/m0/s1.
What are the key properties of tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 733.46 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 66640665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).