2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide

C28H31N3O3S — CID 55337391

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 55337391) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
• PubChem CID: 55337391
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
• SMILES: COc1ccccc1C(CNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)N(C)C
• InChI: InChI=1S/C28H31N3O3S/c1-30(2)24(21-11-5-8-14-25(21)34-3)18-29-28(33)22-12-6-9-15-26(22)35-19-27(32)31-17-16-20-10-4-7-13-23(20)31/h4-15,24H,16-19H2,1-3H3,(H,29,33)
• InChIKey: RPSSWEPKIQBSHT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide (CID 55337391) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide is COc1ccccc1C(CNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)N(C)C.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide?

The InChIKey is RPSSWEPKIQBSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-30(2)24(21-11-5-8-14-25(21)34-3)18-29-28(33)22-12-6-9-15-26(22)35-19-27(32)31-17-16-20-10-4-7-13-23(20)31/h4-15,24H,16-19H2,1-3H3,(H,29,33).

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 489.64 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 55337391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).