3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C26H22ClN3O3S — CID 3692870

About 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 3692870) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
• PubChem CID: 3692870
• Molecular Formula: C26H22ClN3O3S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.11
• IUPAC Name: 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
• SMILES: COc1ccc(-n2c(SCC(=O)N3c4ccccc4CC3C)nc3ccccc3c2=O)cc1Cl
• InChI: InChI=1S/C26H22ClN3O3S/c1-16-13-17-7-3-6-10-22(17)29(16)24(31)15-34-26-28-21-9-5-4-8-19(21)25(32)30(26)18-11-12-23(33-2)20(27)14-18/h3-12,14,16H,13,15H2,1-2H3
• InChIKey: QPGPYFPQRXGVQW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 3692870) is 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is COc1ccc(-n2c(SCC(=O)N3c4ccccc4CC3C)nc3ccccc3c2=O)cc1Cl.

What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

The InChIKey is QPGPYFPQRXGVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c1-16-13-17-7-3-6-10-22(17)29(16)24(31)15-34-26-28-21-9-5-4-8-19(21)25(32)30(26)18-11-12-23(33-2)20(27)14-18/h3-12,14,16H,13,15H2,1-2H3.

What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 492.00 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 3692870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).