(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C32H26Cl2N2O4S — CID 87086878

IUPAC(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1C[C@@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(C3=CC=CCC3=S)ccc2OCCO)N1
InChIInChI=1S/C32H26Cl2N2O4S/c33-20-5-3-4-19(14-20)25-17-29(38)36-30(32(25)24-10-9-21(34)16-26(24)35-31(32)39)23-15-18(8-11-27(23)40-13-12-37)22-6-1-2-7-28(22)41/h1-6,8-11,14-16,25,30,37H,7,12-13,17H2,(H,35,39)(H,36,38)/t25-,30+,32-/m0/s1
InChIKeyHGNDDHIXUTXKPC-RMRIFHTGSA-N
MW605.54 g/mol
LogP6.31
Rot. Bonds6

About (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 87086878) has the molecular formula C32H26Cl2N2O4S and a molecular weight of 605.54 g/mol. Its IUPAC name is (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID87086878
Molecular FormulaC32H26Cl2N2O4S
Molecular Weight605.54 g/mol
Exact Mass604.10
IUPAC Name(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESO=C1C[C@@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(C3=CC=CCC3=S)ccc2OCCO)N1
InChIInChI=1S/C32H26Cl2N2O4S/c33-20-5-3-4-19(14-20)25-17-29(38)36-30(32(25)24-10-9-21(34)16-26(24)35-31(32)39)23-15-18(8-11-27(23)40-13-12-37)22-6-1-2-7-28(22)41/h1-6,8-11,14-16,25,30,37H,7,12-13,17H2,(H,35,39)(H,36,38)/t25-,30+,32-/m0/s1
InChIKeyHGNDDHIXUTXKPC-RMRIFHTGSA-N
XLogP6.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.54
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione with MolForge

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Related Compounds

6-chloro-4'-(3-chlorophenyl)-6'-[2-[4-(2-hydroxyethoxy)phenoxy]-5-iodophenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 74931482
(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
(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
(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
CID 89176532
CID 89176532
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313
(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
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,4'S,6'R)-6-chloro-6'-[5-fluoro-2-(4-methylphenoxy)phenyl]-4'-(3-fluorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70999497
(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 (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 87086878) is (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is O=C1C[C@@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cc(C3=CC=CCC3=S)ccc2OCCO)N1.
What is the InChIKey of (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is HGNDDHIXUTXKPC-RMRIFHTGSA-N. The full InChI is InChI=1S/C32H26Cl2N2O4S/c33-20-5-3-4-19(14-20)25-17-29(38)36-30(32(25)24-10-9-21(34)16-26(24)35-31(32)39)23-15-18(8-11-27(23)40-13-12-37)22-6-1-2-7-28(22)41/h1-6,8-11,14-16,25,30,37H,7,12-13,17H2,(H,35,39)(H,36,38)/t25-,30+,32-/m0/s1.
What are the key properties of (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 605.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-6'-[2-(2-hydroxyethoxy)-5-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 87086878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).