(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone

C25H19N3O3S — CID 40847092

About (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone

(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone (PubChem CID 40847092) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
• PubChem CID: 40847092
• Molecular Formula: C25H19N3O3S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.11
• IUPAC Name: (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
• SMILES: COc1ccc(-c2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)o2)cc1
• InChI: InChI=1S/C25H19N3O3S/c1-30-18-13-11-17(12-14-18)24-27-28-25(31-24)32-23(16-7-3-2-4-8-16)22(29)20-15-26-21-10-6-5-9-19(20)21/h2-15,23,26H,1H3/t23-/m0/s1
• InChIKey: PMRXKUROROHELJ-QHCPKHFHSA-N
• XLogP: 5.94
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone?

The IUPAC name of (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone (CID 40847092) is (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone.

What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone?

The canonical SMILES for (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone is COc1ccc(-c2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)o2)cc1.

What is the InChIKey of (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone?

The InChIKey is PMRXKUROROHELJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-30-18-13-11-17(12-14-18)24-27-28-25(31-24)32-23(16-7-3-2-4-8-16)22(29)20-15-26-21-10-6-5-9-19(20)21/h2-15,23,26H,1H3/t23-/m0/s1.

What are the key properties of (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone?

(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone has a molecular weight of 441.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone is sourced from PubChem (CID 40847092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).