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

C30H30N2O3 — CID 140528634

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

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 140528634) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide
• PubChem CID: 140528634
• Molecular Formula: C30H30N2O3
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.23
• IUPAC Name: 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide
• SMILES: Cc1cccc(C#Cc2cc(C(N)=O)c(OC(C)C)c([C@H](CO)Cc3c[nH]c4ccccc34)c2)c1
• InChI: InChI=1S/C30H30N2O3/c1-19(2)35-29-26(24(18-33)16-23-17-32-28-10-5-4-9-25(23)28)14-22(15-27(29)30(31)34)12-11-21-8-6-7-20(3)13-21/h4-10,13-15,17,19,24,32-33H,16,18H2,1-3H3,(H2,31,34)/t24-/m0/s1
• InChIKey: NQBIQVRCVQNCPZ-DEOSSOPVSA-N
• XLogP: 5.08
• TPSA: 88.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide?

The IUPAC name of 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide (CID 140528634) is 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)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-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide?

The canonical SMILES for 3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide is Cc1cccc(C#Cc2cc(C(N)=O)c(OC(C)C)c([C@H](CO)Cc3c[nH]c4ccccc34)c2)c1.

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

The InChIKey is NQBIQVRCVQNCPZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-19(2)35-29-26(24(18-33)16-23-17-32-28-10-5-4-9-25(23)28)14-22(15-27(29)30(31)34)12-11-21-8-6-7-20(3)13-21/h4-10,13-15,17,19,24,32-33H,16,18H2,1-3H3,(H2,31,34)/t24-/m0/s1.

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

3-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 466.58 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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-(3-methylphenyl)ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 140528634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).