(5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one

C21H11BrCl2FN3O2 — CID 127046730

IUPAC(5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1F)N2c1cccc(Cl)c1
InChIInChI=1S/C21H11BrCl2FN3O2/c22-11-7-8-17-15(9-11)21(20(29)26-17)28(13-4-1-3-12(23)10-13)19(27-30-21)14-5-2-6-16(24)18(14)25/h1-10H,(H,26,29)/t21-/m0/s1
InChIKeyOQVGPHGFJPVMBV-NRFANRHFSA-N
MW507.15 g/mol
LogP5.90
Rot. Bonds2

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

(5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one (PubChem CID 127046730) has the molecular formula C21H11BrCl2FN3O2 and a molecular weight of 507.15 g/mol. Its IUPAC name is (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
PubChem CID127046730
Molecular FormulaC21H11BrCl2FN3O2
Molecular Weight507.15 g/mol
Exact Mass504.94
IUPAC Name(5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1F)N2c1cccc(Cl)c1
InChIInChI=1S/C21H11BrCl2FN3O2/c22-11-7-8-17-15(9-11)21(20(29)26-17)28(13-4-1-3-12(23)10-13)19(27-30-21)14-5-2-6-16(24)18(14)25/h1-10H,(H,26,29)/t21-/m0/s1
InChIKeyOQVGPHGFJPVMBV-NRFANRHFSA-N
XLogP5.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.15
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one (CID 127046730) is (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one is O=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1F)N2c1cccc(Cl)c1.
What is the InChIKey of (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The InChIKey is OQVGPHGFJPVMBV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H11BrCl2FN3O2/c22-11-7-8-17-15(9-11)21(20(29)26-17)28(13-4-1-3-12(23)10-13)19(27-30-21)14-5-2-6-16(24)18(14)25/h1-10H,(H,26,29)/t21-/m0/s1.
What are the key properties of (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
(5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one has a molecular weight of 507.15 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5'-bromo-3-(3-chloro-2-fluorophenyl)-4-(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 127046730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).