1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H21N5O2S — CID 2661063

About 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2661063) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 2661063
• Molecular Formula: C23H21N5O2S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.14
• IUPAC Name: 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3c(C)[nH]c4ccccc34)nnc12
• InChI: InChI=1S/C23H21N5O2S/c1-3-12-27-21(30)16-9-5-7-11-18(16)28-22(27)25-26-23(28)31-13-19(29)20-14(2)24-17-10-6-4-8-15(17)20/h4-11,24H,3,12-13H2,1-2H3
• InChIKey: YGEKTMKALHNLAD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2661063) is 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3c(C)[nH]c4ccccc34)nnc12.

What is the InChIKey of 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is YGEKTMKALHNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-3-12-27-21(30)16-9-5-7-11-18(16)28-22(27)25-26-23(28)31-13-19(29)20-14(2)24-17-10-6-4-8-15(17)20/h4-11,24H,3,12-13H2,1-2H3.

What are the key properties of 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 431.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2661063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).