(3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene

C26H22BrCl2FN2O4 — CID 143538231

IUPAC(3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
SMILESClc1ccccc1.O=C1CC[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2c(OCCO)ccc(Br)c2F)N1
InChIInChI=1S/C20H17BrClFN2O4.C6H5Cl/c21-12-3-4-14(29-8-7-26)16(17(12)23)18-20(6-5-15(27)25-18)11-2-1-10(22)9-13(11)24-19(20)28;7-6-4-2-1-3-5-6/h1-4,9,18,26H,5-8H2,(H,24,28)(H,25,27);1-5H/t18-,20-;/m1./s1
InChIKeyXZAUYUPHRVFKDT-OVAHNPOGSA-N
MW596.28 g/mol
LogP5.79
Rot. Bonds4

About (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene

(3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene (PubChem CID 143538231) has the molecular formula C26H22BrCl2FN2O4 and a molecular weight of 596.28 g/mol. Its IUPAC name is (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene.

Molecular Properties

Compound Name(3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
PubChem CID143538231
Molecular FormulaC26H22BrCl2FN2O4
Molecular Weight596.28 g/mol
Exact Mass594.01
IUPAC Name(3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
SMILESClc1ccccc1.O=C1CC[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2c(OCCO)ccc(Br)c2F)N1
InChIInChI=1S/C20H17BrClFN2O4.C6H5Cl/c21-12-3-4-14(29-8-7-26)16(17(12)23)18-20(6-5-15(27)25-18)11-2-1-10(22)9-13(11)24-19(20)28;7-6-4-2-1-3-5-6/h1-4,9,18,26H,5-8H2,(H,24,28)(H,25,27);1-5H/t18-,20-;/m1./s1
InChIKeyXZAUYUPHRVFKDT-OVAHNPOGSA-N
XLogP5.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.28
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6'R)-6-chloro-6'-[2-(2-hydroxyethoxy)-5-methylphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione;1-chloro-3-methylbenzene;ethane
CID 143819943
chlorobenzene;(3R,6'R)-6-chloro-6'-(3-fluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538330
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene
CID 143820043
(3R,6'R)-6-chloro-6'-(2-ethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538298
chlorobenzene;(3R,6'R)-6-chloro-6'-(2,3-dimethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538505
(2'S,3R)-6-chloro-2'-(2,3-difluoro-6-propan-2-yloxyphenyl)-6'-sulfanylidenespiro[1H-indole-3,3'-piperidine]-2-one
CID 143538652
chlorobenzene;(3R)-6-chloro-6'-pentan-3-ylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143538570
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
chlorobenzene;(2'R,3R)-6-chloro-2'-(5-fluoro-2-methoxyphenyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 143538645
(3R,6'R)-6'-[5-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 143820044
(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
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

Frequently Asked Questions

What is the IUPAC name of (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
The IUPAC name of (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) is (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene.
What is the SMILES notation for (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
The canonical SMILES for (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene is Clc1ccccc1.O=C1CC[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2c(OCCO)ccc(Br)c2F)N1.
What is the InChIKey of (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
The InChIKey is XZAUYUPHRVFKDT-OVAHNPOGSA-N. The full InChI is InChI=1S/C20H17BrClFN2O4.C6H5Cl/c21-12-3-4-14(29-8-7-26)16(17(12)23)18-20(6-5-15(27)25-18)11-2-1-10(22)9-13(11)24-19(20)28;7-6-4-2-1-3-5-6/h1-4,9,18,26H,5-8H2,(H,24,28)(H,25,27);1-5H/t18-,20-;/m1./s1.
What are the key properties of (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene?
(3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene has a molecular weight of 596.28 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6'S)-6'-[3-bromo-2-fluoro-6-(2-hydroxyethoxy)phenyl]-6-chlorospiro[1H-indole-3,5'-piperidine]-2,2'-dione;chlorobenzene is sourced from PubChem (CID 143538231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).