methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate

C36H41NO4 — CID 59878162

About methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate

methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate (PubChem CID 59878162) has the molecular formula C36H41NO4 and a molecular weight of 551.73 g/mol. Its IUPAC name is methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate
• PubChem CID: 59878162
• Molecular Formula: C36H41NO4
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.30
• IUPAC Name: methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate
• SMILES: COC(=O)CC1=C(/C=C/C=C/C=C/C=C2/N(CC(=O)OC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C36H41NO4/c1-24-16-18-26-27(22-33(38)40-7)28(35(3,4)29(26)20-24)14-12-10-9-11-13-15-32-36(5,6)30-21-25(2)17-19-31(30)37(32)23-34(39)41-8/h9-21H,22-23H2,1-8H3/b10-9+,13-11+,14-12+,32-15+
• InChIKey: FSXNNBWNLOBAKX-MRASJKJHSA-N
• XLogP: 7.43
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate?

The IUPAC name of methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate (CID 59878162) is methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate?

The canonical SMILES for methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate is COC(=O)CC1=C(/C=C/C=C/C=C/C=C2/N(CC(=O)OC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate?

The InChIKey is FSXNNBWNLOBAKX-MRASJKJHSA-N. The full InChI is InChI=1S/C36H41NO4/c1-24-16-18-26-27(22-33(38)40-7)28(35(3,4)29(26)20-24)14-12-10-9-11-13-15-32-36(5,6)30-21-25(2)17-19-31(30)37(32)23-34(39)41-8/h9-21H,22-23H2,1-8H3/b10-9+,13-11+,14-12+,32-15+.

What are the key properties of methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate?

methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate has a molecular weight of 551.73 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate is sourced from PubChem (CID 59878162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).