3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate

C30H34ClNO4 — CID 54539232

About 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate

3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate (PubChem CID 54539232) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate.

Molecular Properties

• Compound Name: 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate
• PubChem CID: 54539232
• Molecular Formula: C30H34ClNO4
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate
• SMILES: COc1ccc2c(c1)c(C(C)C(=O)OCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H34ClNO4/c1-19(2)8-7-9-20(3)16-17-36-30(34)21(4)28-22(5)32(27-15-14-25(35-6)18-26(27)28)29(33)23-10-12-24(31)13-11-23/h8,10-16,18,21H,7,9,17H2,1-6H3
• InChIKey: ZBYIRYANRXPJHD-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate?

The IUPAC name of 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate (CID 54539232) is 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate.

What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate?

The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate is COc1ccc2c(c1)c(C(C)C(=O)OCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate?

The InChIKey is ZBYIRYANRXPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-19(2)8-7-9-20(3)16-17-36-30(34)21(4)28-22(5)32(27-15-14-25(35-6)18-26(27)28)29(33)23-10-12-24(31)13-11-23/h8,10-16,18,21H,7,9,17H2,1-6H3.

What are the key properties of 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate?

3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate has a molecular weight of 508.06 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate is sourced from PubChem (CID 54539232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).