(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride

C19H17Cl3N4OS — CID 52994589

About (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride

(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 52994589) has the molecular formula C19H17Cl3N4OS and a molecular weight of 455.80 g/mol. Its IUPAC name is (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

• Compound Name: (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
• PubChem CID: 52994589
• Molecular Formula: C19H17Cl3N4OS
• Molecular Weight: 455.80 g/mol
• Exact Mass: 454.02
• IUPAC Name: (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
• SMILES: Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C19H16Cl2N4OS.ClH/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;1H/t16-;/m0./s1
• InChIKey: GKNMGYDCGAIGCR-NTISSMGPSA-N
• XLogP: 5.81
• TPSA: 80.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.80
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?

The IUPAC name of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 52994589) is (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

What is the SMILES notation for (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?

The canonical SMILES for (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?

The InChIKey is GKNMGYDCGAIGCR-NTISSMGPSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS.ClH/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;1H/t16-;/m0./s1.

What are the key properties of (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?

(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 455.80 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 52994589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).