5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole

C14H17N3OS — CID 104899235

IUPAC5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc([C@@H]2Cc3ccccc3N2)n1
InChIInChI=1S/C14H17N3OS/c1-2-7-19-9-13-16-14(18-17-13)12-8-10-5-3-4-6-11(10)15-12/h3-6,12,15H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyAUZZFLSGQJRROW-LBPRGKRZSA-N
MW275.38 g/mol
LogP3.42
Rot. Bonds5

About 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole

5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 104899235) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID104899235
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc([C@@H]2Cc3ccccc3N2)n1
InChIInChI=1S/C14H17N3OS/c1-2-7-19-9-13-16-14(18-17-13)12-8-10-5-3-4-6-11(10)15-12/h3-6,12,15H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyAUZZFLSGQJRROW-LBPRGKRZSA-N
XLogP3.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899238
3-(tert-butylsulfanylmethyl)-5-(2,3-dihydro-1H-indol-2-yl)-1,2,4-oxadiazole
CID 65133684
3-(butan-2-ylsulfanylmethyl)-5-[(2S)-2,3-dihydro-1H-indol-2-yl]-1,2,4-oxadiazole
CID 104899239
5-(2,3-dihydro-1H-indol-2-yl)-3-methyl-1,2,4-oxadiazole
CID 43111055
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 104899315
5-(2,3-dihydro-1H-indol-2-yl)-N-ethyl-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808285
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2S)-2,3-dihydro-1H-indol-2-yl]-1,2,4-oxadiazole
CID 103146206
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 104899280
5-(2,3-dihydro-1H-indol-2-yl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 43095791
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65129615
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 79404336

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (CID 104899235) is 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is CCCSCc1noc([C@@H]2Cc3ccccc3N2)n1.
What is the InChIKey of 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is AUZZFLSGQJRROW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-7-19-9-13-16-14(18-17-13)12-8-10-5-3-4-6-11(10)15-12/h3-6,12,15H,2,7-9H2,1H3/t12-/m0/s1.
What are the key properties of 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 275.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 104899235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).