(3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione

C26H18BrClF4N2O2 — CID 155936887

IUPAC(3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC[C@@H]1C(=O)N[C@H](c2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C26H18BrClF4N2O2/c1-12-20(16-9-14(26(30,31)32)10-18(28)21(16)29)25(17-11-15(27)7-8-19(17)33-24(25)36)22(34-23(12)35)13-5-3-2-4-6-13/h2-12,20,22H,1H3,(H,33,36)(H,34,35)/t12-,20-,22+,25-/m0/s1
InChIKeyOXPOYRBUONHJPJ-UZWXCNRXSA-N
MW581.79 g/mol
LogP6.74
Rot. Bonds2

About (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 155936887) has the molecular formula C26H18BrClF4N2O2 and a molecular weight of 581.79 g/mol. Its IUPAC name is (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID155936887
Molecular FormulaC26H18BrClF4N2O2
Molecular Weight581.79 g/mol
Exact Mass580.02
IUPAC Name(3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC[C@@H]1C(=O)N[C@H](c2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C26H18BrClF4N2O2/c1-12-20(16-9-14(26(30,31)32)10-18(28)21(16)29)25(17-11-15(27)7-8-19(17)33-24(25)36)22(34-23(12)35)13-5-3-2-4-6-13/h2-12,20,22H,1H3,(H,33,36)(H,34,35)/t12-,20-,22+,25-/m0/s1
InChIKeyOXPOYRBUONHJPJ-UZWXCNRXSA-N
XLogP6.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.79
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 155936887) is (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione is C[C@@H]1C(=O)N[C@H](c2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is OXPOYRBUONHJPJ-UZWXCNRXSA-N. The full InChI is InChI=1S/C26H18BrClF4N2O2/c1-12-20(16-9-14(26(30,31)32)10-18(28)21(16)29)25(17-11-15(27)7-8-19(17)33-24(25)36)22(34-23(12)35)13-5-3-2-4-6-13/h2-12,20,22H,1H3,(H,33,36)(H,34,35)/t12-,20-,22+,25-/m0/s1.
What are the key properties of (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 581.79 g/mol, XLogP of 6.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'R,6'R)-5-bromo-4'-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3'-methyl-6'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 155936887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).