[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium

C19H17Cl2N4OS+ — CID 4918840

IUPAC[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
SMILES[NH3+]C(Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H16Cl2N4OS/c20-14-6-5-11(7-15(14)21)10-27-19-25-24-18(26-19)16(22)8-12-9-23-17-4-2-1-3-13(12)17/h1-7,9,16,23H,8,10,22H2/p+1
InChIKeyFOMZEBIEBOYKJM-UHFFFAOYSA-O
MW420.35 g/mol
LogP4.68
Rot. Bonds6

About [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium

[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium (PubChem CID 4918840) has the molecular formula C19H17Cl2N4OS+ and a molecular weight of 420.35 g/mol. Its IUPAC name is [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Name[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
PubChem CID4918840
Molecular FormulaC19H17Cl2N4OS+
Molecular Weight420.35 g/mol
Exact Mass419.05
IUPAC Name[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
SMILES[NH3+]C(Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H16Cl2N4OS/c20-14-6-5-11(7-15(14)21)10-27-19-25-24-18(26-19)16(22)8-12-9-23-17-4-2-1-3-13(12)17/h1-7,9,16,23H,8,10,22H2/p+1
InChIKeyFOMZEBIEBOYKJM-UHFFFAOYSA-O
XLogP4.68
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994589
(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994503
[(1R)-2-(1H-indol-3-yl)-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 7924294
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3802690
1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3256534
(1S)-1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6602711
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163331704
[(1S)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]azanium chloride
CID 44661746
(1R)-2-(1H-indol-3-yl)-1-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 6556882
1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
CID 3692070
[(1S)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium
CID 6956006
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936283

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium?
The IUPAC name of [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium (CID 4918840) is [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium.
What is the SMILES notation for [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium?
The canonical SMILES for [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium is [NH3+]C(Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium?
The InChIKey is FOMZEBIEBOYKJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16Cl2N4OS/c20-14-6-5-11(7-15(14)21)10-27-19-25-24-18(26-19)16(22)8-12-9-23-17-4-2-1-3-13(12)17/h1-7,9,16,23H,8,10,22H2/p+1.
What are the key properties of [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium?
[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium has a molecular weight of 420.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 4918840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).