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

C24H23N5O2S — CID 16511821

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

1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16511821) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 16511821
• Molecular Formula: C24H23N5O2S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCn1c(=O)c2ccccc2n2c(SC(C)C(=O)c3c(C)[nH]c4ccccc34)nnc12
• InChI: InChI=1S/C24H23N5O2S/c1-4-13-28-22(31)17-10-6-8-12-19(17)29-23(28)26-27-24(29)32-15(3)21(30)20-14(2)25-18-11-7-5-9-16(18)20/h5-12,15,25H,4,13H2,1-3H3
• InChIKey: SKVHPHOTHVSRIN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16511821) is 1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

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

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

The InChIKey is SKVHPHOTHVSRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-4-13-28-22(31)17-10-6-8-12-19(17)29-23(28)26-27-24(29)32-15(3)21(30)20-14(2)25-18-11-7-5-9-16(18)20/h5-12,15,25H,4,13H2,1-3H3.

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

1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 445.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16511821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).