(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C24H16BrCl2IN2O2 — CID 70999482

IUPAC(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)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(Br)ccc2I)N1
InChIInChI=1S/C24H16BrCl2IN2O2/c25-13-4-7-19(28)16(9-13)22-24(17-6-5-15(27)10-20(17)29-23(24)32)18(11-21(31)30-22)12-2-1-3-14(26)8-12/h1-10,18,22H,11H2,(H,29,32)(H,30,31)/t18-,22+,24-/m0/s1
InChIKeyBNWOBKFCJFAWJW-ANJVHQHFSA-N
MW642.12 g/mol
LogP6.60
Rot. Bonds2

About (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 70999482) has the molecular formula C24H16BrCl2IN2O2 and a molecular weight of 642.12 g/mol. Its IUPAC name is (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID70999482
Molecular FormulaC24H16BrCl2IN2O2
Molecular Weight642.12 g/mol
Exact Mass639.88
IUPAC Name(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)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(Br)ccc2I)N1
InChIInChI=1S/C24H16BrCl2IN2O2/c25-13-4-7-19(28)16(9-13)22-24(17-6-5-15(27)10-20(17)29-23(24)32)18(11-21(31)30-22)12-2-1-3-14(26)8-12/h1-10,18,22H,11H2,(H,29,32)(H,30,31)/t18-,22+,24-/m0/s1
InChIKeyBNWOBKFCJFAWJW-ANJVHQHFSA-N
XLogP6.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.12
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)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'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (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) is (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)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(Br)ccc2I)N1.
What is the InChIKey of (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is BNWOBKFCJFAWJW-ANJVHQHFSA-N. The full InChI is InChI=1S/C24H16BrCl2IN2O2/c25-13-4-7-19(28)16(9-13)22-24(17-6-5-15(27)10-20(17)29-23(24)32)18(11-21(31)30-22)12-2-1-3-14(26)8-12/h1-10,18,22H,11H2,(H,29,32)(H,30,31)/t18-,22+,24-/m0/s1.
What are the key properties of (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 642.12 g/mol, XLogP of 6.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'S)-6'-(5-bromo-2-iodophenyl)-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 70999482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).