2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C18H20N4O2S — CID 1374134

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCC4)o3)cc2c1C
InChIInChI=1S/C18H20N4O2S/c1-11-12(2)19-15-6-5-13(9-14(11)15)17-20-21-18(24-17)25-10-16(23)22-7-3-4-8-22/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyFPWREJUPNDRLDZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.55
Rot. Bonds4

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1374134) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1374134
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCC4)o3)cc2c1C
InChIInChI=1S/C18H20N4O2S/c1-11-12(2)19-15-6-5-13(9-14(11)15)17-20-21-18(24-17)25-10-16(23)22-7-3-4-8-22/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyFPWREJUPNDRLDZ-UHFFFAOYSA-N
XLogP3.55
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
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 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1374134) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCC4)o3)cc2c1C.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FPWREJUPNDRLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-11-12(2)19-15-6-5-13(9-14(11)15)17-20-21-18(24-17)25-10-16(23)22-7-3-4-8-22/h5-6,9,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 356.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1374134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).