(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid

C20H15Cl2NO4 — CID 22407041

IUPAC(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C20H15Cl2NO4/c1-2-27-20(26)18-14(13-9-15(21)16(22)10-17(13)23-18)8-12(19(24)25)11-6-4-3-5-7-11/h3-10,23H,2H2,1H3,(H,24,25)/b12-8+
InChIKeyWDADDVYXMJWWTC-XYOKQWHBSA-N
MW404.25 g/mol
LogP5.28
Rot. Bonds5

About (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid

(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid (PubChem CID 22407041) has the molecular formula C20H15Cl2NO4 and a molecular weight of 404.25 g/mol. Its IUPAC name is (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid
PubChem CID22407041
Molecular FormulaC20H15Cl2NO4
Molecular Weight404.25 g/mol
Exact Mass403.04
IUPAC Name(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C20H15Cl2NO4/c1-2-27-20(26)18-14(13-9-15(21)16(22)10-17(13)23-18)8-12(19(24)25)11-6-4-3-5-7-11/h3-10,23H,2H2,1H3,(H,24,25)/b12-8+
InChIKeyWDADDVYXMJWWTC-XYOKQWHBSA-N
XLogP5.28
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.25
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003
ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
CID 10587751
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
2-O-ethyl 5-O-propyl 3-formyl-1H-indole-2,5-dicarboxylate
CID 82214170
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid
CID 67555890
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
CID 3589980
ethyl benzoate;sulfuryl dichloride
CID 159512060

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid (CID 22407041) is (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid is CCOC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1/C=C(/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid?
The InChIKey is WDADDVYXMJWWTC-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H15Cl2NO4/c1-2-27-20(26)18-14(13-9-15(21)16(22)10-17(13)23-18)8-12(19(24)25)11-6-4-3-5-7-11/h3-10,23H,2H2,1H3,(H,24,25)/b12-8+.
What are the key properties of (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid?
(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid has a molecular weight of 404.25 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 22407041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).