ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

C27H21BrCl2N2O4 — CID 68959456

IUPACethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@@]2(c3ccc(Cl)cc31)[C@H](c1cccc(Cl)c1)CC(=O)N[C@H]2c1ccccc1Br
InChIInChI=1S/C27H21BrCl2N2O4/c1-2-36-26(35)32-22-13-17(30)10-11-19(22)27(25(32)34)20(15-6-5-7-16(29)12-15)14-23(33)31-24(27)18-8-3-4-9-21(18)28/h3-13,20,24H,2,14H2,1H3,(H,31,33)/t20-,24-,27-/m0/s1
InChIKeyMZNWCHXXAOQKKJ-PPNCUWOSSA-N
MW588.29 g/mol
LogP6.54
Rot. Bonds3

About ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (PubChem CID 68959456) has the molecular formula C27H21BrCl2N2O4 and a molecular weight of 588.29 g/mol. Its IUPAC name is ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
PubChem CID68959456
Molecular FormulaC27H21BrCl2N2O4
Molecular Weight588.29 g/mol
Exact Mass586.01
IUPAC Nameethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@@]2(c3ccc(Cl)cc31)[C@H](c1cccc(Cl)c1)CC(=O)N[C@H]2c1ccccc1Br
InChIInChI=1S/C27H21BrCl2N2O4/c1-2-36-26(35)32-22-13-17(30)10-11-19(22)27(25(32)34)20(15-6-5-7-16(29)12-15)14-23(33)31-24(27)18-8-3-4-9-21(18)28/h3-13,20,24H,2,14H2,1H3,(H,31,33)/t20-,24-,27-/m0/s1
InChIKeyMZNWCHXXAOQKKJ-PPNCUWOSSA-N
XLogP6.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.29
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-4'-(3-chlorophenyl)-2'-(4-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 90943590
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-ethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958392
(3S,4'R,6'S)-6-chloro-6'-(2-chlorophenyl)-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958160
tert-butyl 4'-(3-chlorophenyl)-6-cyclopropyl-2'-(1-ethylcyclopropyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
CID 76568006
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
6-bromo-4'-(3-chlorophenyl)-2,6'-dioxo-2'-prop-1-en-2-ylspiro[indole-3,3'-piperidine]-1-carboxylic acid
CID 142696776
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-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
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
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
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The IUPAC name of ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (CID 68959456) is ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.
What is the SMILES notation for ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The canonical SMILES for ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is CCOC(=O)N1C(=O)[C@@]2(c3ccc(Cl)cc31)[C@H](c1cccc(Cl)c1)CC(=O)N[C@H]2c1ccccc1Br.
What is the InChIKey of ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The InChIKey is MZNWCHXXAOQKKJ-PPNCUWOSSA-N. The full InChI is InChI=1S/C27H21BrCl2N2O4/c1-2-36-26(35)32-22-13-17(30)10-11-19(22)27(25(32)34)20(15-6-5-7-16(29)12-15)14-23(33)31-24(27)18-8-3-4-9-21(18)28/h3-13,20,24H,2,14H2,1H3,(H,31,33)/t20-,24-,27-/m0/s1.
What are the key properties of ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate has a molecular weight of 588.29 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3R,4'S)-2'-(2-bromophenyl)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is sourced from PubChem (CID 68959456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).