methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate

C28H33NO4 — CID 70374580

About methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate

methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate (PubChem CID 70374580) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate
• PubChem CID: 70374580
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate
• SMILES: CCCc1cn(Cc2ccc(C(=O)OC)cc2)c2cc(/C=C(/C)C(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C28H33NO4/c1-7-8-23-18-29(17-20-9-12-22(13-10-20)27(31)32-6)25-16-21(11-14-24(23)25)15-19(2)26(30)33-28(3,4)5/h9-16,18H,7-8,17H2,1-6H3/b19-15-
• InChIKey: GIVGHHGZSLMLSN-CYVLTUHYSA-N
• XLogP: 6.17
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate (CID 70374580) is methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate is CCCc1cn(Cc2ccc(C(=O)OC)cc2)c2cc(/C=C(/C)C(=O)OC(C)(C)C)ccc12.

What is the InChIKey of methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate?

The InChIKey is GIVGHHGZSLMLSN-CYVLTUHYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-7-8-23-18-29(17-20-9-12-22(13-10-20)27(31)32-6)25-16-21(11-14-24(23)25)15-19(2)26(30)33-28(3,4)5/h9-16,18H,7-8,17H2,1-6H3/b19-15-.

What are the key properties of methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate?

methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate has a molecular weight of 447.58 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-propylindol-1-yl]methyl]benzoate is sourced from PubChem (CID 70374580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).