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

C20H16BrN3O2S — CID 41218687

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

(2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 41218687) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• PubChem CID: 41218687
• Molecular Formula: C20H16BrN3O2S
• Molecular Weight: 442.34 g/mol
• Exact Mass: 441.01
• IUPAC Name: (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• SMILES: Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(-c2cccc(Br)c2)o1
• InChI: InChI=1S/C20H16BrN3O2S/c1-11-17(15-8-3-4-9-16(15)22-11)18(25)12(2)27-20-24-23-19(26-20)13-6-5-7-14(21)10-13/h3-10,12,22H,1-2H3/t12-/m1/s1
• InChIKey: VXSIDTYVMQCBND-GFCCVEGCSA-N
• XLogP: 5.65
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.34
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The IUPAC name of (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 41218687) is (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

What is the SMILES notation for (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The canonical SMILES for (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(-c2cccc(Br)c2)o1.

What is the InChIKey of (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The InChIKey is VXSIDTYVMQCBND-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-11-17(15-8-3-4-9-16(15)22-11)18(25)12(2)27-20-24-23-19(26-20)13-6-5-7-14(21)10-13/h3-10,12,22H,1-2H3/t12-/m1/s1.

What are the key properties of (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

(2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 442.34 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 41218687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).