prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate

C27H31NO5 — CID 89273769

About prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate

prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (PubChem CID 89273769) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
• PubChem CID: 89273769
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate
• SMILES: C=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(O[C@@H](C(=O)OC)C(C)C)c1
• InChI: InChI=1S/C27H31NO5/c1-7-13-32-26(29)21-11-12-24-23(15-21)18(4)19(5)28(24)16-20-9-8-10-22(14-20)33-25(17(2)3)27(30)31-6/h7-12,14-15,17,25H,1,13,16H2,2-6H3/t25-/m1/s1
• InChIKey: ZBZZYDCIFGFWKE-RUZDIDTESA-N
• XLogP: 5.23
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?

The IUPAC name of prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate (CID 89273769) is prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?

The canonical SMILES for prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is C=CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1cccc(O[C@@H](C(=O)OC)C(C)C)c1.

What is the InChIKey of prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?

The InChIKey is ZBZZYDCIFGFWKE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31NO5/c1-7-13-32-26(29)21-11-12-24-23(15-21)18(4)19(5)28(24)16-20-9-8-10-22(14-20)33-25(17(2)3)27(30)31-6/h7-12,14-15,17,25H,1,13,16H2,2-6H3/t25-/m1/s1.

What are the key properties of prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate?

prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 1-[[3-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylate is sourced from PubChem (CID 89273769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).