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

C27H32N2O2S — CID 58760064

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

(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol (PubChem CID 58760064) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is (2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
• PubChem CID: 58760064
• Molecular Formula: C27H32N2O2S
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.22
• IUPAC Name: (2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
• SMILES: Cc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@H](C)C3)sc2c1
• InChI: InChI=1S/C27H32N2O2S/c1-17-7-8-20-14-27(32-26(20)11-17)21-9-10-29(19(3)13-21)15-22(30)16-31-25-6-4-5-24-23(25)12-18(2)28-24/h4-8,11-12,14,19,21-22,28,30H,9-10,13,15-16H2,1-3H3/t19-,21-,22+/m1/s1
• InChIKey: WRENRCOEWVZIAB-FCEUIQTBSA-N
• XLogP: 6.01
• 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	448.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol (CID 58760064) is (2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol is Cc1ccc2cc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@H](C)C3)sc2c1.

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

The InChIKey is WRENRCOEWVZIAB-FCEUIQTBSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-17-7-8-20-14-27(32-26(20)11-17)21-9-10-29(19(3)13-21)15-22(30)16-31-25-6-4-5-24-23(25)12-18(2)28-24/h4-8,11-12,14,19,21-22,28,30H,9-10,13,15-16H2,1-3H3/t19-,21-,22+/m1/s1.

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

(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 448.63 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 58760064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).