2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole

C21H20BrN3O3S — CID 135813308

IUPAC2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCCOc1cc(Br)c(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1OCC
InChIInChI=1S/C21H20BrN3O3S/c1-3-26-18-9-13(16(22)10-19(18)27-4-2)12-29-21-25-24-20(28-21)15-11-23-17-8-6-5-7-14(15)17/h5-11,23H,3-4,12H2,1-2H3
InChIKeyQKCLPCAWPWYAOT-UHFFFAOYSA-N
MW474.38 g/mol
LogP6.07
Rot. Bonds8

About 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole

2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 135813308) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID135813308
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Name2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESCCOc1cc(Br)c(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1OCC
InChIInChI=1S/C21H20BrN3O3S/c1-3-26-18-9-13(16(22)10-19(18)27-4-2)12-29-21-25-24-20(28-21)15-11-23-17-8-6-5-7-14(15)17/h5-11,23H,3-4,12H2,1-2H3
InChIKeyQKCLPCAWPWYAOT-UHFFFAOYSA-N
XLogP6.07
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-indol-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 135623350
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135588019
2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 858959
2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 858951
2-(1H-indol-3-yl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 135798291
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 135558011
2-(1H-indol-3-yl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 4821152
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
3-[5-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558754
2-(1H-indol-3-yl)-5-propan-2-ylsulfanyl-1,3,4-oxadiazole
CID 135667478
2-(furan-2-yl)-5-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 135569596
(2S)-1-(3,5-dimethylphenoxy)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
CID 135567568

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 135813308) is 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is CCOc1cc(Br)c(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1OCC.
What is the InChIKey of 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is QKCLPCAWPWYAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c1-3-26-18-9-13(16(22)10-19(18)27-4-2)12-29-21-25-24-20(28-21)15-11-23-17-8-6-5-7-14(15)17/h5-11,23H,3-4,12H2,1-2H3.
What are the key properties of 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 474.38 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-diethoxyphenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 135813308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).