3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

C30H30N2O3 — CID 87704621

About 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 87704621) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

• Compound Name: 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
• PubChem CID: 87704621
• Molecular Formula: C30H30N2O3
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.23
• IUPAC Name: 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
• SMILES: C#Cc1cccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1OC(C)C.Cc1cc2cc-2c1
• InChI: InChI=1S/C23H24N2O3.C7H6/c1-4-16-8-7-10-20(22(16)28-15(2)3)23(27)25-18(14-26)12-17-13-24-21-11-6-5-9-19(17)21;1-5-2-6-4-7(6)3-5/h1,5-11,13,15,18,24,26H,12,14H2,2-3H3,(H,25,27);2-4H,1H3/t18-;/m1./s1
• InChIKey: JKYPVSRFLFRPCF-GMUIIQOCSA-N
• XLogP: 5.25
• TPSA: 74.35 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	5.25
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-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?

The IUPAC name of 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (CID 87704621) is 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.

What is the SMILES notation for 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?

The canonical SMILES for 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is C#Cc1cccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1OC(C)C.Cc1cc2cc-2c1.

What is the InChIKey of 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?

The InChIKey is JKYPVSRFLFRPCF-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H24N2O3.C7H6/c1-4-16-8-7-10-20(22(16)28-15(2)3)23(27)25-18(14-26)12-17-13-24-21-11-6-5-9-19(17)21;1-5-2-6-4-7(6)3-5/h1,5-11,13,15,18,24,26H,12,14H2,2-3H3,(H,25,27);2-4H,1H3/t18-;/m1./s1.

What are the key properties of 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?

3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 466.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 87704621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).