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

IUPACdiethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(C(=O)O[C@@H](C)C(=O)OC(C)(C)C)[nH]c2cc(Cl)cc(Cl)c12)C(=O)OCC
InChIInChI=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
InChIKeyYUKMKKFXCQYGSO-LBPRGKRZSA-N
MW528.39 g/mol
LogP4.87
Rot. Bonds8

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 Namediethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate
PubChem CID142213092
Molecular FormulaC24H27Cl2NO8
Molecular Weight528.39 g/mol
Exact Mass527.11
IUPAC Namediethyl 2-[[4,6-dichloro-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1H-indol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(C(=O)O[C@@H](C)C(=O)OC(C)(C)C)[nH]c2cc(Cl)cc(Cl)c12)C(=O)OCC
InChIInChI=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
InChIKeyYUKMKKFXCQYGSO-LBPRGKRZSA-N
XLogP4.87
TPSA120.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 10673463
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid
CID 22407054
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
CID 21460746
diethyl 5,7-dichloroquinoline-2,4-dicarboxylate
CID 19747565

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).