(2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

C26H29FN2O2S — CID 58760038

About (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

(2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (PubChem CID 58760038) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
• PubChem CID: 58760038
• Molecular Formula: C26H29FN2O2S
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.19
• IUPAC Name: (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
• SMILES: Cc1cc2c(OC[C@@H](O)CN3CC[C@H](c4cc5ccc(F)cc5s4)C[C@@H]3C)cccc2[nH]1
• InChI: InChI=1S/C26H29FN2O2S/c1-16-10-22-23(28-16)4-3-5-24(22)31-15-21(30)14-29-9-8-19(11-17(29)2)25-12-18-6-7-20(27)13-26(18)32-25/h3-7,10,12-13,17,19,21,28,30H,8-9,11,14-15H2,1-2H3/t17-,19-,21-/m0/s1
• InChIKey: QTJFUCCBJOSPTA-CUWPLCDZSA-N
• XLogP: 5.84
• TPSA: 48.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

The IUPAC name of (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (CID 58760038) is (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

The canonical SMILES for (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is Cc1cc2c(OC[C@@H](O)CN3CC[C@H](c4cc5ccc(F)cc5s4)C[C@@H]3C)cccc2[nH]1.

What is the InChIKey of (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

The InChIKey is QTJFUCCBJOSPTA-CUWPLCDZSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-16-10-22-23(28-16)4-3-5-24(22)31-15-21(30)14-29-9-8-19(11-17(29)2)25-12-18-6-7-20(27)13-26(18)32-25/h3-7,10,12-13,17,19,21,28,30H,8-9,11,14-15H2,1-2H3/t17-,19-,21-/m0/s1.

What are the key properties of (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?

(2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol has a molecular weight of 452.60 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 58760038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).