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

C31H33N5O4 — CID 140528645

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

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 140528645) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide
• PubChem CID: 140528645
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1c(C(N)=O)cc(C#Cc2cnc(N3CCOCC3)nc2)cc1[C@H](CO)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H33N5O4/c1-20(2)40-29-26(24(19-37)15-23-18-33-28-6-4-3-5-25(23)28)13-21(14-27(29)30(32)38)7-8-22-16-34-31(35-17-22)36-9-11-39-12-10-36/h3-6,13-14,16-18,20,24,33,37H,9-12,15,19H2,1-2H3,(H2,32,38)/t24-/m0/s1
• InChIKey: VLRHMKNMPJQICD-DEOSSOPVSA-N
• XLogP: 3.40
• TPSA: 126.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide?

The IUPAC name of 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide (CID 140528645) is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)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-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide?

The canonical SMILES for 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide is CC(C)Oc1c(C(N)=O)cc(C#Cc2cnc(N3CCOCC3)nc2)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-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide?

The InChIKey is VLRHMKNMPJQICD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-20(2)40-29-26(24(19-37)15-23-18-33-28-6-4-3-5-25(23)28)13-21(14-27(29)30(32)38)7-8-22-16-34-31(35-17-22)36-9-11-39-12-10-36/h3-6,13-14,16-18,20,24,33,37H,9-12,15,19H2,1-2H3,(H2,32,38)/t24-/m0/s1.

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

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 539.64 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 140528645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).