(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid

C20H14Cl3NO4 — CID 22407036

IUPAC(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C(/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl3NO4/c1-2-28-20(27)18-14(17-15(23)7-12(22)8-16(17)24-18)9-13(19(25)26)10-3-5-11(21)6-4-10/h3-9,24H,2H2,1H3,(H,25,26)/b13-9+
InChIKeyVKZVFPNPKAEZOJ-UKTHLTGXSA-N
MW438.69 g/mol
LogP5.93
Rot. Bonds5

About (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid

(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid (PubChem CID 22407036) has the molecular formula C20H14Cl3NO4 and a molecular weight of 438.69 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
PubChem CID22407036
Molecular FormulaC20H14Cl3NO4
Molecular Weight438.69 g/mol
Exact Mass437.00
IUPAC Name(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C(/C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl3NO4/c1-2-28-20(27)18-14(17-15(23)7-12(22)8-16(17)24-18)9-13(19(25)26)10-3-5-11(21)6-4-10/h3-9,24H,2H2,1H3,(H,25,26)/b13-9+
InChIKeyVKZVFPNPKAEZOJ-UKTHLTGXSA-N
XLogP5.93
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid
CID 22407041
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72975648
3-[2-carboxy-2-(furan-2-yl)ethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72781687
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 10673463
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
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid (CID 22407036) is (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C(/C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
The InChIKey is VKZVFPNPKAEZOJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H14Cl3NO4/c1-2-28-20(27)18-14(17-15(23)7-12(22)8-16(17)24-18)9-13(19(25)26)10-3-5-11(21)6-4-10/h3-9,24H,2H2,1H3,(H,25,26)/b13-9+.
What are the key properties of (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid?
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid has a molecular weight of 438.69 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 22407036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).