(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C21H21N5O3S — CID 26201915

About (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 26201915) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
• PubChem CID: 26201915
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
• SMILES: COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)c1ccc2c(c1)CCN2C(C)=O
• InChI: InChI=1S/C21H21N5O3S/c1-13(20(28)16-8-9-17-15(12-16)10-11-25(17)14(2)27)30-21-22-23-24-26(21)18-6-4-5-7-19(18)29-3/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
• InChIKey: FJJFBKKEXIBUJF-ZDUSSCGKSA-N
• XLogP: 2.94
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

The IUPAC name of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 26201915) is (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

What is the SMILES notation for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

The canonical SMILES for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)c1ccc2c(c1)CCN2C(C)=O.

What is the InChIKey of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

The InChIKey is FJJFBKKEXIBUJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13(20(28)16-8-9-17-15(12-16)10-11-25(17)14(2)27)30-21-22-23-24-26(21)18-6-4-5-7-19(18)29-3/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1.

What are the key properties of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?

(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 423.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 26201915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).