3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide

C34H37N3O4 — CID 140528627

About 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 140528627) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide
• PubChem CID: 140528627
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1c(C(N)=O)cc(C#Cc2ccc(C3(O)CCNCC3)cc2)cc1[C@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C34H37N3O4/c1-22(2)41-32-29(26(21-38)19-25-20-37-31-6-4-3-5-28(25)31)17-24(18-30(32)33(35)39)8-7-23-9-11-27(12-10-23)34(40)13-15-36-16-14-34/h3-6,9-12,17-18,20,22,26,36-38,40H,13-16,19,21H2,1-2H3,(H2,35,39)/t26-/m0/s1
• InChIKey: LMLCRYOJRUTTNZ-SANMLTNESA-N
• XLogP: 4.34
• TPSA: 120.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide?

The IUPAC name of 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide (CID 140528627) is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide.

What is the SMILES notation for 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide?

The canonical SMILES for 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide is CC(C)Oc1c(C(N)=O)cc(C#Cc2ccc(C3(O)CCNCC3)cc2)cc1[C@H](CO)Cc1c[nH]c2ccccc12.

What is the InChIKey of 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide?

The InChIKey is LMLCRYOJRUTTNZ-SANMLTNESA-N. The full InChI is InChI=1S/C34H37N3O4/c1-22(2)41-32-29(26(21-38)19-25-20-37-31-6-4-3-5-28(25)31)17-24(18-30(32)33(35)39)8-7-23-9-11-27(12-10-23)34(40)13-15-36-16-14-34/h3-6,9-12,17-18,20,22,26,36-38,40H,13-16,19,21H2,1-2H3,(H2,35,39)/t26-/m0/s1.

What are the key properties of 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide?

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 551.69 g/mol, XLogP of 4.34, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(4-hydroxypiperidin-4-yl)phenyl]ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 140528627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).