phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate

C29H20ClN3O5S — CID 136949493

IUPACphenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate
SMILESO=C(Oc1ccccc1)c1cc(Cl)ccc1-c1ccc2c(c1)CCN2S(=O)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C29H20ClN3O5S/c30-21-9-12-24(25(17-21)28(34)37-22-4-2-1-3-5-22)19-8-13-26-20(16-19)14-15-33(26)39(36)23-10-6-18(7-11-23)27-31-29(35)38-32-27/h1-13,16-17H,14-15H2,(H,31,32,35)
InChIKeyRBOBJIPSOAXKAO-UHFFFAOYSA-N
MW558.02 g/mol
LogP5.65
Rot. Bonds6

About phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate

phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate (PubChem CID 136949493) has the molecular formula C29H20ClN3O5S and a molecular weight of 558.02 g/mol. Its IUPAC name is phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate.

Molecular Properties

Compound Namephenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate
PubChem CID136949493
Molecular FormulaC29H20ClN3O5S
Molecular Weight558.02 g/mol
Exact Mass557.08
IUPAC Namephenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate
SMILESO=C(Oc1ccccc1)c1cc(Cl)ccc1-c1ccc2c(c1)CCN2S(=O)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C29H20ClN3O5S/c30-21-9-12-24(25(17-21)28(34)37-22-4-2-1-3-5-22)19-8-13-26-20(16-19)14-15-33(26)39(36)23-10-6-18(7-11-23)27-31-29(35)38-32-27/h1-13,16-17H,14-15H2,(H,31,32,35)
InChIKeyRBOBJIPSOAXKAO-UHFFFAOYSA-N
XLogP5.65
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.02
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate?
The IUPAC name of phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate (CID 136949493) is phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate.
What is the SMILES notation for phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate?
The canonical SMILES for phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate is O=C(Oc1ccccc1)c1cc(Cl)ccc1-c1ccc2c(c1)CCN2S(=O)c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate?
The InChIKey is RBOBJIPSOAXKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O5S/c30-21-9-12-24(25(17-21)28(34)37-22-4-2-1-3-5-22)19-8-13-26-20(16-19)14-15-33(26)39(36)23-10-6-18(7-11-23)27-31-29(35)38-32-27/h1-13,16-17H,14-15H2,(H,31,32,35).
What are the key properties of phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate?
phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate has a molecular weight of 558.02 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate is sourced from PubChem (CID 136949493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).