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

C21H19N3O4S — CID 9362138

IUPAC(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)o2)cc1OC
InChIInChI=1S/C21H19N3O4S/c1-12(19(25)15-11-22-16-7-5-4-6-14(15)16)29-21-24-23-20(28-21)13-8-9-17(26-2)18(10-13)27-3/h4-12,22H,1-3H3/t12-/m1/s1
InChIKeyLZTGQEIUMXKFED-GFCCVEGCSA-N
MW409.47 g/mol
LogP4.60
Rot. Bonds7

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

(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 9362138) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID9362138
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)o2)cc1OC
InChIInChI=1S/C21H19N3O4S/c1-12(19(25)15-11-22-16-7-5-4-6-14(15)16)29-21-24-23-20(28-21)13-8-9-17(26-2)18(10-13)27-3/h4-12,22H,1-3H3/t12-/m1/s1
InChIKeyLZTGQEIUMXKFED-GFCCVEGCSA-N
XLogP4.60
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(1H-indol-3-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 41176936
(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
CID 40847092
(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7800747
(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7458198
1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 55602991
(2S)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 135569636
2-(3,4-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 9362117
(2S)-N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7857374
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 9362198
N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 17430485
(2R)-N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 40579060
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (CID 9362138) is (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is COc1ccc(-c2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)o2)cc1OC.
What is the InChIKey of (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is LZTGQEIUMXKFED-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12(19(25)15-11-22-16-7-5-4-6-14(15)16)29-21-24-23-20(28-21)13-8-9-17(26-2)18(10-13)27-3/h4-12,22H,1-3H3/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 409.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 9362138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).