[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

C20H26N3O3S2+ — CID 9181661

About [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone

[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9181661) has the molecular formula C20H26N3O3S2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
• PubChem CID: 9181661
• Molecular Formula: C20H26N3O3S2+
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.14
• IUPAC Name: [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
• SMILES: C[C@H]1Cc2cc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)ccc2N1S(C)(=O)=O
• InChI: InChI=1S/C20H25N3O3S2/c1-15-11-18-12-17(3-4-19(18)23(15)28(2,25)26)20(24)22-8-6-21(7-9-22)13-16-5-10-27-14-16/h3-5,10,12,14-15H,6-9,11,13H2,1-2H3/p+1/t15-/m0/s1
• InChIKey: VAYKZDDWTOBKEQ-HNNXBMFYSA-O
• XLogP: 1.00
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?

The IUPAC name of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9181661) is [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone.

What is the SMILES notation for [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?

The canonical SMILES for [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is C[C@H]1Cc2cc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)ccc2N1S(C)(=O)=O.

What is the InChIKey of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?

The InChIKey is VAYKZDDWTOBKEQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H25N3O3S2/c1-15-11-18-12-17(3-4-19(18)23(15)28(2,25)26)20(24)22-8-6-21(7-9-22)13-16-5-10-27-14-16/h3-5,10,12,14-15H,6-9,11,13H2,1-2H3/p+1/t15-/m0/s1.

What are the key properties of [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone?

[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 420.58 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9181661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).