2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C22H21N3O3S — CID 46812712

IUPAC2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCCOc1ccccc1-c1nnc(SC(C)C(=O)c2c(C)[nH]c3ccccc23)o1
InChIInChI=1S/C22H21N3O3S/c1-4-27-18-12-8-6-10-16(18)21-24-25-22(28-21)29-14(3)20(26)19-13(2)23-17-11-7-5-9-15(17)19/h5-12,14,23H,4H2,1-3H3
InChIKeyKRKRHGWHCJVTOY-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.29
Rot. Bonds7

About 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 46812712) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID46812712
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCCOc1ccccc1-c1nnc(SC(C)C(=O)c2c(C)[nH]c3ccccc23)o1
InChIInChI=1S/C22H21N3O3S/c1-4-27-18-12-8-6-10-16(18)21-24-25-22(28-21)29-14(3)20(26)19-13(2)23-17-11-7-5-9-15(17)19/h5-12,14,23H,4H2,1-3H3
InChIKeyKRKRHGWHCJVTOY-UHFFFAOYSA-N
XLogP5.29
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 55368773
(2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 41218687
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 25433777
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 43027190
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 37195672
N-cyclohexyl-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78797629
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 55368726
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 135778028
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 47080276
methyl 2,4-dimethyl-5-[(2S)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7683128
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7625622
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
CID 40791549

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 46812712) is 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is CCOc1ccccc1-c1nnc(SC(C)C(=O)c2c(C)[nH]c3ccccc23)o1.
What is the InChIKey of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is KRKRHGWHCJVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-27-18-12-8-6-10-16(18)21-24-25-22(28-21)29-14(3)20(26)19-13(2)23-17-11-7-5-9-15(17)19/h5-12,14,23H,4H2,1-3H3.
What are the key properties of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 407.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 46812712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).