(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one

C30H32N2O3 — CID 26367416

About (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one

(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one (PubChem CID 26367416) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
• PubChem CID: 26367416
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one
• SMILES: COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C30H32N2O3/c1-35-27-14-8-6-12-24(27)28(30(34)29(33)25-20-31-26-13-7-5-11-23(25)26)32-17-15-22(16-18-32)19-21-9-3-2-4-10-21/h2-14,20,22,28,30-31,34H,15-19H2,1H3/t28-,30+/m1/s1
• InChIKey: HKRHDJSZJMQNMK-DGPALRBDSA-N
• XLogP: 5.42
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one?

The IUPAC name of (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one (CID 26367416) is (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one.

What is the SMILES notation for (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one?

The canonical SMILES for (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one?

The InChIKey is HKRHDJSZJMQNMK-DGPALRBDSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-35-27-14-8-6-12-24(27)28(30(34)29(33)25-20-31-26-13-7-5-11-23(25)26)32-17-15-22(16-18-32)19-21-9-3-2-4-10-21/h2-14,20,22,28,30-31,34H,15-19H2,1H3/t28-,30+/m1/s1.

What are the key properties of (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one?

(2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 468.60 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(4-benzylpiperidin-1-yl)-2-hydroxy-1-(1H-indol-3-yl)-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 26367416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).