1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H23N5O2S — CID 27059293

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

1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 27059293) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 27059293
• Molecular Formula: C28H23N5O2S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.16
• IUPAC Name: 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCn1c(-c2ccccc2)c(C(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)c2ccccc21
• InChI: InChI=1S/C28H23N5O2S/c1-3-32-21-15-9-7-13-19(21)24(25(32)18-11-5-4-6-12-18)23(34)17-36-28-30-29-27-31(2)26(35)20-14-8-10-16-22(20)33(27)28/h4-16H,3,17H2,1-2H3
• InChIKey: NFCAEXINJSVOAE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 74.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 27059293) is 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(-c2ccccc2)c(C(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)c2ccccc21.

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

The InChIKey is NFCAEXINJSVOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-3-32-21-15-9-7-13-19(21)24(25(32)18-11-5-4-6-12-18)23(34)17-36-28-30-29-27-31(2)26(35)20-14-8-10-16-22(20)33(27)28/h4-16H,3,17H2,1-2H3.

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

1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 493.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 27059293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).