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

C21H19N3O3S — CID 7800747

IUPAC(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H19N3O3S/c1-13(20(25)17-12-22-18-6-4-3-5-16(17)18)28-21-24-23-19(27-21)11-14-7-9-15(26-2)10-8-14/h3-10,12-13,22H,11H2,1-2H3/t13-/m1/s1
InChIKeyKOUKBLJPSCTLDY-CYBMUJFWSA-N
MW393.47 g/mol
LogP4.51
Rot. Bonds7

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

(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 7800747) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID7800747
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H19N3O3S/c1-13(20(25)17-12-22-18-6-4-3-5-16(17)18)28-21-24-23-19(27-21)11-14-7-9-15(26-2)10-8-14/h3-10,12-13,22H,11H2,1-2H3/t13-/m1/s1
InChIKeyKOUKBLJPSCTLDY-CYBMUJFWSA-N
XLogP4.51
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1H-indol-3-yl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 55602991
(2R)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 9362138
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236207
(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)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7800856
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8854541
(2R)-N-(3-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8854214
(2S)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 51683488
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2032833
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25444213

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 7800747) is (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is COc1ccc(Cc2nnc(S[C@H](C)C(=O)c3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is KOUKBLJPSCTLDY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13(20(25)17-12-22-18-6-4-3-5-16(17)18)28-21-24-23-19(27-21)11-14-7-9-15(26-2)10-8-14/h3-10,12-13,22H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 393.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7800747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).