[4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate

C65H58Cl2N4O14 — CID 134452232

About [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate

[4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate (PubChem CID 134452232) has the molecular formula C65H58Cl2N4O14 and a molecular weight of 1190.10 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate
• PubChem CID: 134452232
• Molecular Formula: C65H58Cl2N4O14
• Molecular Weight: 1190.10 g/mol
• Exact Mass: 1188.33
• IUPAC Name: [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate
• SMILES: COc1ccc2c(c1)c(CC(=O)N[C@@H](C)C(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(OC(=O)[C@H](C)NC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OC)c3)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C65H58Cl2N4O14/c1-36(68-60(74)34-50-38(3)70(54-25-23-48(80-5)32-52(50)54)62(76)42-13-17-44(66)18-14-42)64(78)84-56-27-11-40(29-58(56)82-7)9-21-46(72)31-47(73)22-10-41-12-28-57(59(30-41)83-8)85-65(79)37(2)69-61(75)35-51-39(4)71(55-26-24-49(81-6)33-53(51)55)63(77)43-15-19-45(67)20-16-43/h9-30,32-33,36-37H,31,34-35H2,1-8H3,(H,68,74)(H,69,75)/b21-9+,22-10+/t36-,37-/m0/s1
• InChIKey: XVKMGSLXUVINRQ-XELUEHDBSA-N
• XLogP: 10.49
• TPSA: 225.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.10
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
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-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate (CID 134452232) is [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate.

What is the SMILES notation for [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate?

The canonical SMILES for [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate is COc1ccc2c(c1)c(CC(=O)N[C@@H](C)C(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(OC(=O)[C@H](C)NC(=O)Cc4c(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-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate?

The InChIKey is XVKMGSLXUVINRQ-XELUEHDBSA-N. The full InChI is InChI=1S/C65H58Cl2N4O14/c1-36(68-60(74)34-50-38(3)70(54-25-23-48(80-5)32-52(50)54)62(76)42-13-17-44(66)18-14-42)64(78)84-56-27-11-40(29-58(56)82-7)9-21-46(72)31-47(73)22-10-41-12-28-57(59(30-41)83-8)85-65(79)37(2)69-61(75)35-51-39(4)71(55-26-24-49(81-6)33-53(51)55)63(77)43-15-19-45(67)20-16-43/h9-30,32-33,36-37H,31,34-35H2,1-8H3,(H,68,74)(H,69,75)/b21-9+,22-10+/t36-,37-/m0/s1.

What are the key properties of [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate?

[4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate has a molecular weight of 1190.10 g/mol, XLogP of 10.49, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-[4-[(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoate is sourced from PubChem (CID 134452232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).