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

C21H12BrCl2N3O2 — CID 127046731

IUPAC(5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1)N2c1cccc(Cl)c1
InChIInChI=1S/C21H12BrCl2N3O2/c22-13-7-8-18-17(10-13)21(20(28)25-18)27(16-6-2-5-15(24)11-16)19(26-29-21)12-3-1-4-14(23)9-12/h1-11H,(H,25,28)/t21-/m0/s1
InChIKeyYGWNEVQVVZQISY-NRFANRHFSA-N
MW489.16 g/mol
LogP5.76
Rot. Bonds2

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

(5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one (PubChem CID 127046731) has the molecular formula C21H12BrCl2N3O2 and a molecular weight of 489.16 g/mol. Its IUPAC name is (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
PubChem CID127046731
Molecular FormulaC21H12BrCl2N3O2
Molecular Weight489.16 g/mol
Exact Mass486.95
IUPAC Name(5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1)N2c1cccc(Cl)c1
InChIInChI=1S/C21H12BrCl2N3O2/c22-13-7-8-18-17(10-13)21(20(28)25-18)27(16-6-2-5-15(24)11-16)19(26-29-21)12-3-1-4-14(23)9-12/h1-11H,(H,25,28)/t21-/m0/s1
InChIKeyYGWNEVQVVZQISY-NRFANRHFSA-N
XLogP5.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.16
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The IUPAC name of (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one (CID 127046731) is (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one is O=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1)N2c1cccc(Cl)c1.
What is the InChIKey of (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
The InChIKey is YGWNEVQVVZQISY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H12BrCl2N3O2/c22-13-7-8-18-17(10-13)21(20(28)25-18)27(16-6-2-5-15(24)11-16)19(26-29-21)12-3-1-4-14(23)9-12/h1-11H,(H,25,28)/t21-/m0/s1.
What are the key properties of (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one?
(5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one has a molecular weight of 489.16 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5'-bromo-3,4-bis(3-chlorophenyl)spiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 127046731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).