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

C27H34N2O2S — CID 142942877

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

(2S)-1-[(2-methyl-2,3-dihydro-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 142942877) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is (2S)-1-[(2-methyl-2,3-dihydro-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: (2S)-1-[(2-methyl-2,3-dihydro-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: 142942877
• Molecular Formula: C27H34N2O2S
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.23
• IUPAC Name: (2S)-1-[(2-methyl-2,3-dihydro-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol
• SMILES: Cc1csc2ccc([C@@H]3CCN(C[C@H](O)COc4cccc5c4CC(C)N5)[C@@H](C)C3)cc12
• InChI: InChI=1S/C27H34N2O2S/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/h4-8,13,16,18-19,21-22,28,30H,9-12,14-15H2,1-3H3/t18?,19-,21+,22-/m0/s1
• InChIKey: ZWLFTZMDWDOXBJ-ZYQCVRHCSA-N
• XLogP: 5.57
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methyl-2,3-dihydro-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 (2S)-1-[(2-methyl-2,3-dihydro-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol (CID 142942877) is (2S)-1-[(2-methyl-2,3-dihydro-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 (2S)-1-[(2-methyl-2,3-dihydro-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 (2S)-1-[(2-methyl-2,3-dihydro-1H-indol-4-yl)oxy]-3-[(2S,4R)-2-methyl-4-(3-methyl-1-benzothiophen-5-yl)piperidin-1-yl]propan-2-ol is Cc1csc2ccc([C@@H]3CCN(C[C@H](O)COc4cccc5c4CC(C)N5)[C@@H](C)C3)cc12.

What is the InChIKey of (2S)-1-[(2-methyl-2,3-dihydro-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 ZWLFTZMDWDOXBJ-ZYQCVRHCSA-N. The full InChI is InChI=1S/C27H34N2O2S/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/h4-8,13,16,18-19,21-22,28,30H,9-12,14-15H2,1-3H3/t18?,19-,21+,22-/m0/s1.

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

(2S)-1-[(2-methyl-2,3-dihydro-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 450.65 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2-methyl-2,3-dihydro-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 142942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).