diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate

C24H27Cl2NO8 — CID 142213092

About diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate

diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate (PubChem CID 142213092) has the molecular formula C24H27Cl2NO8 and a molecular weight of 528.39 g/mol. Its IUPAC name is diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate
• PubChem CID: 142213092
• Molecular Formula: C24H27Cl2NO8
• Molecular Weight: 528.39 g/mol
• Exact Mass: 527.11
• IUPAC Name: diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate
• SMILES: CCOC(=O)C(=Cc1c(C(=O)O[C@@H](C)C(=O)OC(C)(C)C)[nH]c2cc(Cl)cc(Cl)c12)C(=O)OCC
• InChI: InChI=1S/C24H27Cl2NO8/c1-7-32-21(29)15(22(30)33-8-2)11-14-18-16(26)9-13(25)10-17(18)27-19(14)23(31)34-12(3)20(28)35-24(4,5)6/h9-12,27H,7-8H2,1-6H3/t12-/m0/s1
• InChIKey: YUKMKKFXCQYGSO-LBPRGKRZSA-N
• XLogP: 4.87
• TPSA: 120.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate?

The IUPAC name of diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate (CID 142213092) is diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate.

What is the SMILES notation for diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate?

The canonical SMILES for diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1c(C(=O)O[C@@H](C)C(=O)OC(C)(C)C)[nH]c2cc(Cl)cc(Cl)c12)C(=O)OCC.

What is the InChIKey of diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate?

The InChIKey is YUKMKKFXCQYGSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H27Cl2NO8/c1-7-32-21(29)15(22(30)33-8-2)11-14-18-16(26)9-13(25)10-17(18)27-19(14)23(31)34-12(3)20(28)35-24(4,5)6/h9-12,27H,7-8H2,1-6H3/t12-/m0/s1.

What are the key properties of diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate?

diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate has a molecular weight of 528.39 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate is sourced from PubChem (CID 142213092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).