3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid

C21H19Cl2NO6 — CID 22407054

IUPAC3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C(O)C(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C21H19Cl2NO6/c1-3-30-21(28)18-17(16-13(23)8-11(22)9-14(16)24-18)19(25)15(20(26)27)10-5-4-6-12(7-10)29-2/h4-9,15,19,24-25H,3H2,1-2H3,(H,26,27)
InChIKeyYKRCUMZSDQSHMJ-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.56
Rot. Bonds7

About 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid

3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid (PubChem CID 22407054) has the molecular formula C21H19Cl2NO6 and a molecular weight of 452.29 g/mol. Its IUPAC name is 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid
PubChem CID22407054
Molecular FormulaC21H19Cl2NO6
Molecular Weight452.29 g/mol
Exact Mass451.06
IUPAC Name3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C(O)C(C(=O)O)c1cccc(OC)c1
InChIInChI=1S/C21H19Cl2NO6/c1-3-30-21(28)18-17(16-13(23)8-11(22)9-14(16)24-18)19(25)15(20(26)27)10-5-4-6-12(7-10)29-2/h4-9,15,19,24-25H,3H2,1-2H3,(H,26,27)
InChIKeyYKRCUMZSDQSHMJ-UHFFFAOYSA-N
XLogP4.56
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid with MolForge

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Related Compounds

ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 4,6-dichloro-3-[[[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]-methylamino]methyl]-1H-indole-2-carboxylate
CID 10289765
ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
CID 21460746
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455
ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
CID 127032350
4,6-dichloro-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1H-indole-2-carboxylic acid;dihydrochloride
CID 69424686
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid (CID 22407054) is 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C(O)C(C(=O)O)c1cccc(OC)c1.
What is the InChIKey of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid?
The InChIKey is YKRCUMZSDQSHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO6/c1-3-30-21(28)18-17(16-13(23)8-11(22)9-14(16)24-18)19(25)15(20(26)27)10-5-4-6-12(7-10)29-2/h4-9,15,19,24-25H,3H2,1-2H3,(H,26,27).
What are the key properties of 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid?
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid has a molecular weight of 452.29 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-3-hydroxy-2-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 22407054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).