[4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate

C69H64Cl2N2O14 — CID 159285637

About [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate

[4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate (PubChem CID 159285637) has the molecular formula C69H64Cl2N2O14 and a molecular weight of 1216.18 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate
• PubChem CID: 159285637
• Molecular Formula: C69H64Cl2N2O14
• Molecular Weight: 1216.18 g/mol
• Exact Mass: 1214.37
• IUPAC Name: [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate
• SMILES: COc1ccc2c(c1)c(C(C)C(=O)C[C@@H](C)C(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(OC(=O)[C@H](C)CC(=O)C(C)c4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OC)c3)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C69H64Cl2N2O14/c1-38(31-58(76)40(3)64-42(5)72(56-27-25-52(82-7)36-54(56)64)66(78)46-15-19-48(70)20-16-46)68(80)86-60-29-13-44(33-62(60)84-9)11-23-50(74)35-51(75)24-12-45-14-30-61(63(34-45)85-10)87-69(81)39(2)32-59(77)41(4)65-43(6)73(57-28-26-53(83-8)37-55(57)65)67(79)47-17-21-49(71)22-18-47/h11-30,33-34,36-41H,31-32,35H2,1-10H3/b23-11+,24-12+/t38-,39-,40?,41?/m1/s1
• InChIKey: IHVYVFKHXHQPJA-BRNYGWKUSA-N
• XLogP: 13.79
• TPSA: 201.80 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.18
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate (CID 159285637) is [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate.

What is the SMILES notation for [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate?

The canonical SMILES for [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate is COc1ccc2c(c1)c(C(C)C(=O)C[C@@H](C)C(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(OC(=O)[C@H](C)CC(=O)C(C)c4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OC)c3)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate?

The InChIKey is IHVYVFKHXHQPJA-BRNYGWKUSA-N. The full InChI is InChI=1S/C69H64Cl2N2O14/c1-38(31-58(76)40(3)64-42(5)72(56-27-25-52(82-7)36-54(56)64)66(78)46-15-19-48(70)20-16-46)68(80)86-60-29-13-44(33-62(60)84-9)11-23-50(74)35-51(75)24-12-45-14-30-61(63(34-45)85-10)87-69(81)39(2)32-59(77)41(4)65-43(6)73(57-28-26-53(83-8)37-55(57)65)67(79)47-17-21-49(71)22-18-47/h11-30,33-34,36-41H,31-32,35H2,1-10H3/b23-11+,24-12+/t38-,39-,40?,41?/m1/s1.

What are the key properties of [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate?

[4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate has a molecular weight of 1216.18 g/mol, XLogP of 13.79, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-[4-[(2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2R)-5-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-methyl-4-oxohexanoate is sourced from PubChem (CID 159285637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).