2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C20H21N5O3S — CID 1175496

About 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 1175496) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 1175496
• Molecular Formula: C20H21N5O3S
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3C[C@@H]2C)c(OC)c1
• InChI: InChI=1S/C20H21N5O3S/c1-13-10-14-6-4-5-7-16(14)24(13)19(26)12-29-20-21-22-23-25(20)17-9-8-15(27-2)11-18(17)28-3/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1
• InChIKey: DECPXPLXPLYVFU-ZDUSSCGKSA-N
• XLogP: 2.75
• TPSA: 82.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 1175496) is 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is COc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3C[C@@H]2C)c(OC)c1.

What is the InChIKey of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is DECPXPLXPLYVFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-10-14-6-4-5-7-16(14)24(13)19(26)12-29-20-21-22-23-25(20)17-9-8-15(27-2)11-18(17)28-3/h4-9,11,13H,10,12H2,1-3H3/t13-/m0/s1.

What are the key properties of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone?

2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 411.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 1175496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).