(5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one

C21H13Cl2N3O2 — CID 127046904

IUPAC(5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2cc(Cl)ccc2[C@]12ON=C(c1ccc(Cl)cc1)N2c1ccccc1
InChIInChI=1S/C21H13Cl2N3O2/c22-14-8-6-13(7-9-14)19-25-28-21(26(19)16-4-2-1-3-5-16)17-11-10-15(23)12-18(17)24-20(21)27/h1-12H,(H,24,27)/t21-/m0/s1
InChIKeyYNKZBXBUTOLLNC-NRFANRHFSA-N
MW410.26 g/mol
LogP5.00
Rot. Bonds2

About (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one

(5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one (PubChem CID 127046904) has the molecular formula C21H13Cl2N3O2 and a molecular weight of 410.26 g/mol. Its IUPAC name is (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
PubChem CID127046904
Molecular FormulaC21H13Cl2N3O2
Molecular Weight410.26 g/mol
Exact Mass409.04
IUPAC Name(5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2cc(Cl)ccc2[C@]12ON=C(c1ccc(Cl)cc1)N2c1ccccc1
InChIInChI=1S/C21H13Cl2N3O2/c22-14-8-6-13(7-9-14)19-25-28-21(26(19)16-4-2-1-3-5-16)17-11-10-15(23)12-18(17)24-20(21)27/h1-12H,(H,24,27)/t21-/m0/s1
InChIKeyYNKZBXBUTOLLNC-NRFANRHFSA-N
XLogP5.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one (CID 127046904) is (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one is O=C1Nc2cc(Cl)ccc2[C@]12ON=C(c1ccc(Cl)cc1)N2c1ccccc1.
What is the InChIKey of (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The InChIKey is YNKZBXBUTOLLNC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2/c22-14-8-6-13(7-9-14)19-25-28-21(26(19)16-4-2-1-3-5-16)17-11-10-15(23)12-18(17)24-20(21)27/h1-12H,(H,24,27)/t21-/m0/s1.
What are the key properties of (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
(5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one has a molecular weight of 410.26 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6'-chloro-3-(4-chlorophenyl)-4-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 127046904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).