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

C34H38N4O3 — CID 140528673

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

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 140528673) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide
• PubChem CID: 140528673
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1c(C(N)=O)cc(C#Cc2ccc(CN3CCNCC3)cc2)cc1[C@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C34H38N4O3/c1-23(2)41-33-30(28(22-39)19-27-20-37-32-6-4-3-5-29(27)32)17-26(18-31(33)34(35)40)12-9-24-7-10-25(11-8-24)21-38-15-13-36-14-16-38/h3-8,10-11,17-18,20,23,28,36-37,39H,13-16,19,21-22H2,1-2H3,(H2,35,40)/t28-/m0/s1
• InChIKey: WLFWXNVVPNMYNN-NDEPHWFRSA-N
• XLogP: 4.18
• TPSA: 103.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide (CID 140528673) is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide is CC(C)Oc1c(C(N)=O)cc(C#Cc2ccc(CN3CCNCC3)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-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide?

The InChIKey is WLFWXNVVPNMYNN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-23(2)41-33-30(28(22-39)19-27-20-37-32-6-4-3-5-29(27)32)17-26(18-31(33)34(35)40)12-9-24-7-10-25(11-8-24)21-38-15-13-36-14-16-38/h3-8,10-11,17-18,20,23,28,36-37,39H,13-16,19,21-22H2,1-2H3,(H2,35,40)/t28-/m0/s1.

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

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 550.70 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 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-(piperazin-1-ylmethyl)phenyl]ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 140528673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).