4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

C20H17N3O3S — CID 1374155

IUPAC4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1[nH]c2ccc(-c3nnc(SCc4ccc(C(=O)O)cc4)o3)cc2c1C
InChIInChI=1S/C20H17N3O3S/c1-11-12(2)21-17-8-7-15(9-16(11)17)18-22-23-20(26-18)27-10-13-3-5-14(6-4-13)19(24)25/h3-9,21H,10H2,1-2H3,(H,24,25)
InChIKeyCSUCZUOJKQEAST-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.83
Rot. Bonds5

About 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 1374155) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID1374155
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1[nH]c2ccc(-c3nnc(SCc4ccc(C(=O)O)cc4)o3)cc2c1C
InChIInChI=1S/C20H17N3O3S/c1-11-12(2)21-17-8-7-15(9-16(11)17)18-22-23-20(26-18)27-10-13-3-5-14(6-4-13)19(24)25/h3-9,21H,10H2,1-2H3,(H,24,25)
InChIKeyCSUCZUOJKQEAST-UHFFFAOYSA-N
XLogP4.83
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 1374155) is 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is Cc1[nH]c2ccc(-c3nnc(SCc4ccc(C(=O)O)cc4)o3)cc2c1C.
What is the InChIKey of 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is CSUCZUOJKQEAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-12(2)21-17-8-7-15(9-16(11)17)18-22-23-20(26-18)27-10-13-3-5-14(6-4-13)19(24)25/h3-9,21H,10H2,1-2H3,(H,24,25).
What are the key properties of 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 379.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1374155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).