methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol

C28H36N2O5S2 — CID 87888855

About methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol

methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol (PubChem CID 87888855) has the molecular formula C28H36N2O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol
• PubChem CID: 87888855
• Molecular Formula: C28H36N2O5S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.21
• IUPAC Name: methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol
• SMILES: CS(=O)(=O)O.Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5scc(C)c5c4)C[C@@H]3C)cccc2[nH]1
• InChI: InChI=1S/C27H32N2O2S.CH4O3S/c1-17-16-32-27-8-7-20(13-23(17)27)21-9-10-29(19(3)12-21)14-22(30)15-31-26-6-4-5-25-24(26)11-18(2)28-25;1-5(2,3)4/h4-8,11,13,16,19,21-22,28,30H,9-10,12,14-15H2,1-3H3;1H3,(H,2,3,4)/t19-,21+,22-;/m0./s1
• InChIKey: YNDUBGMNLAZXFS-YOIBTLLSSA-N
• XLogP: 5.51
• TPSA: 102.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol?

The IUPAC name of methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol (CID 87888855) is methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol.

What is the SMILES notation for methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol?

The canonical SMILES for methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol is CS(=O)(=O)O.Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5scc(C)c5c4)C[C@@H]3C)cccc2[nH]1.

What is the InChIKey of methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol?

The InChIKey is YNDUBGMNLAZXFS-YOIBTLLSSA-N. The full InChI is InChI=1S/C27H32N2O2S.CH4O3S/c1-17-16-32-27-8-7-20(13-23(17)27)21-9-10-29(19(3)12-21)14-22(30)15-31-26-6-4-5-25-24(26)11-18(2)28-25;1-5(2,3)4/h4-8,11,13,16,19,21-22,28,30H,9-10,12,14-15H2,1-3H3;1H3,(H,2,3,4)/t19-,21+,22-;/m0./s1.

What are the key properties of methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol?

methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 544.74 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 87888855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).