1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone

C22H22N4O2S — CID 171813735

About 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone

1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (PubChem CID 171813735) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone.

Molecular Properties

• Compound Name: 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
• PubChem CID: 171813735
• Molecular Formula: C22H22N4O2S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.15
• IUPAC Name: 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone
• SMILES: Cc1nsc(-c2ccc(C)c(NCC(=O)c3c[nH]c4c(C(C)O)cccc34)c2)n1
• InChI: InChI=1S/C22H22N4O2S/c1-12-7-8-15(22-25-14(3)26-29-22)9-19(12)23-11-20(28)18-10-24-21-16(13(2)27)5-4-6-17(18)21/h4-10,13,23-24,27H,11H2,1-3H3
• InChIKey: FUBHEXPSXMUQOI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?

The IUPAC name of 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone (CID 171813735) is 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone.

What is the SMILES notation for 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?

The canonical SMILES for 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone is Cc1nsc(-c2ccc(C)c(NCC(=O)c3c[nH]c4c(C(C)O)cccc34)c2)n1.

What is the InChIKey of 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?

The InChIKey is FUBHEXPSXMUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-12-7-8-15(22-25-14(3)26-29-22)9-19(12)23-11-20(28)18-10-24-21-16(13(2)27)5-4-6-17(18)21/h4-10,13,23-24,27H,11H2,1-3H3.

What are the key properties of 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone?

1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone has a molecular weight of 406.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-hydroxyethyl)-1H-indol-3-yl]-2-[2-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)anilino]ethanone is sourced from PubChem (CID 171813735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).