8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

C23H20ClN5O3 — CID 53005193

About 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 53005193) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

• Compound Name: 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
• PubChem CID: 53005193
• Molecular Formula: C23H20ClN5O3
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.13
• IUPAC Name: 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
• SMILES: CCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)c3c(C)[nH]c4ccccc34)nc12
• InChI: InChI=1S/C23H20ClN5O3/c1-3-10-27-21(31)16-9-8-14(24)11-18(16)29-22(27)26-28(23(29)32)12-19(30)20-13(2)25-17-7-5-4-6-15(17)20/h4-9,11,25H,3,10,12H2,1-2H3
• InChIKey: IPOADAIVHLAGRP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 94.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?

The IUPAC name of 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 53005193) is 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

What is the SMILES notation for 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?

The canonical SMILES for 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is CCCn1c(=O)c2ccc(Cl)cc2n2c(=O)n(CC(=O)c3c(C)[nH]c4ccccc34)nc12.

What is the InChIKey of 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?

The InChIKey is IPOADAIVHLAGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-3-10-27-21(31)16-9-8-14(24)11-18(16)29-22(27)26-28(23(29)32)12-19(30)20-13(2)25-17-7-5-4-6-15(17)20/h4-9,11,25H,3,10,12H2,1-2H3.

What are the key properties of 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?

8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 449.90 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 53005193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).