2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid

C31H34ClNO6 — CID 70413916

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid (PubChem CID 70413916) has the molecular formula C31H34ClNO6 and a molecular weight of 552.07 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid
• PubChem CID: 70413916
• Molecular Formula: C31H34ClNO6
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid
• SMILES: COc1ccc2c(c1)c(C(CCOC(=O)/C=C(\C)CCC=C(C)C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H34ClNO6/c1-19(2)7-6-8-20(3)17-28(34)39-16-15-25(31(36)37)29-21(4)33(27-14-13-24(38-5)18-26(27)29)30(35)22-9-11-23(32)12-10-22/h7,9-14,17-18,25H,6,8,15-16H2,1-5H3,(H,36,37)/b20-17+
• InChIKey: RGZDSYPWDJQIFG-LVZFUZTISA-N
• XLogP: 7.09
• TPSA: 94.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid (CID 70413916) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid.

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

The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid is COc1ccc2c(c1)c(C(CCOC(=O)/C=C(\C)CCC=C(C)C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.

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

The InChIKey is RGZDSYPWDJQIFG-LVZFUZTISA-N. The full InChI is InChI=1S/C31H34ClNO6/c1-19(2)7-6-8-20(3)17-28(34)39-16-15-25(31(36)37)29-21(4)33(27-14-13-24(38-5)18-26(27)29)30(35)22-9-11-23(32)12-10-22/h7,9-14,17-18,25H,6,8,15-16H2,1-5H3,(H,36,37)/b20-17+.

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid has a molecular weight of 552.07 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxybutanoic acid is sourced from PubChem (CID 70413916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).