3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide

C32H30N4O3 — CID 140528626

About 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide (PubChem CID 140528626) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide
• PubChem CID: 140528626
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide
• SMILES: CC(C)Oc1c(C(N)=O)cc(C#Cc2ccc(-c3ccn[nH]3)cc2)cc1[C@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C32H30N4O3/c1-20(2)39-31-27(25(19-37)17-24-18-34-30-6-4-3-5-26(24)30)15-22(16-28(31)32(33)38)8-7-21-9-11-23(12-10-21)29-13-14-35-36-29/h3-6,9-16,18,20,25,34,37H,17,19H2,1-2H3,(H2,33,38)(H,35,36)/t25-/m0/s1
• InChIKey: WVQKEUFKXDEODU-VWLOTQADSA-N
• XLogP: 5.16
• TPSA: 117.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide?

The IUPAC name of 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide (CID 140528626) is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide.

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

The canonical SMILES for 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide is CC(C)Oc1c(C(N)=O)cc(C#Cc2ccc(-c3ccn[nH]3)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]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide?

The InChIKey is WVQKEUFKXDEODU-VWLOTQADSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-20(2)39-31-27(25(19-37)17-24-18-34-30-6-4-3-5-26(24)30)15-22(16-28(31)32(33)38)8-7-21-9-11-23(12-10-21)29-13-14-35-36-29/h3-6,9-16,18,20,25,34,37H,17,19H2,1-2H3,(H2,33,38)(H,35,36)/t25-/m0/s1.

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

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide has a molecular weight of 518.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 140528626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).