methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate

C27H31NO5 — CID 67922451

About methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate

methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate (PubChem CID 67922451) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate
• PubChem CID: 67922451
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C)c2c[nH]c3ccc(/C=C(\C)C(=O)OC(C)(C)C)cc23)c(OC)c1
• InChI: InChI=1S/C27H31NO5/c1-16(25(29)33-27(3,4)5)12-18-8-11-23-21(13-18)22(15-28-23)17(2)20-10-9-19(26(30)32-7)14-24(20)31-6/h8-15,17,28H,1-7H3/b16-12+
• InChIKey: YNAJBFRWUQLRRQ-FOWTUZBSSA-N
• XLogP: 5.86
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
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 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate?

The IUPAC name of methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate (CID 67922451) is methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate.

What is the SMILES notation for methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate?

The canonical SMILES for methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate is COC(=O)c1ccc(C(C)c2c[nH]c3ccc(/C=C(\C)C(=O)OC(C)(C)C)cc23)c(OC)c1.

What is the InChIKey of methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate?

The InChIKey is YNAJBFRWUQLRRQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H31NO5/c1-16(25(29)33-27(3,4)5)12-18-8-11-23-21(13-18)22(15-28-23)17(2)20-10-9-19(26(30)32-7)14-24(20)31-6/h8-15,17,28H,1-7H3/b16-12+.

What are the key properties of methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate?

methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate has a molecular weight of 449.55 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methoxy-4-[1-[5-[(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1H-indol-3-yl]ethyl]benzoate is sourced from PubChem (CID 67922451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).