(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

C31H23ClF2N2O3 — CID 70999497

IUPAC(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
SMILESCc1ccc(Oc2ccc(F)cc2[C@H]2NC(=O)C[C@@H](c3cccc(F)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)cc1
InChIInChI=1S/C31H23ClF2N2O3/c1-17-5-9-22(10-6-17)39-27-12-8-21(34)15-23(27)29-31(24-11-7-19(32)14-26(24)35-30(31)38)25(16-28(37)36-29)18-3-2-4-20(33)13-18/h2-15,25,29H,16H2,1H3,(H,35,38)(H,36,37)/t25-,29+,31-/m0/s1
InChIKeyJNXOKISHSBHCLW-MFCLUPKDSA-N
MW544.99 g/mol
LogP6.95
Rot. Bonds4

About (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

(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 (PubChem CID 70999497) has the molecular formula C31H23ClF2N2O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70999497
Molecular FormulaC31H23ClF2N2O3
Molecular Weight544.99 g/mol
Exact Mass544.14
IUPAC Name(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
SMILESCc1ccc(Oc2ccc(F)cc2[C@H]2NC(=O)C[C@@H](c3cccc(F)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)cc1
InChIInChI=1S/C31H23ClF2N2O3/c1-17-5-9-22(10-6-17)39-27-12-8-21(34)15-23(27)29-31(24-11-7-19(32)14-26(24)35-30(31)38)25(16-28(37)36-29)18-3-2-4-20(33)13-18/h2-15,25,29H,16H2,1H3,(H,35,38)(H,36,37)/t25-,29+,31-/m0/s1
InChIKeyJNXOKISHSBHCLW-MFCLUPKDSA-N
XLogP6.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Oc2ccc(F)cc2[C@H]2NC(=O)C[C@@H](c3cccc(F)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)cc1.
What is the InChIKey of (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?
The InChIKey is JNXOKISHSBHCLW-MFCLUPKDSA-N. The full InChI is InChI=1S/C31H23ClF2N2O3/c1-17-5-9-22(10-6-17)39-27-12-8-21(34)15-23(27)29-31(24-11-7-19(32)14-26(24)35-30(31)38)25(16-28(37)36-29)18-3-2-4-20(33)13-18/h2-15,25,29H,16H2,1H3,(H,35,38)(H,36,37)/t25-,29+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.99 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70999497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).