1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid

C23H17Cl2NO3 — CID 153352530

IUPAC1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(Oc1ccccc1)c(C(=O)O)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2NO3/c1-14-7-10-20-18(11-14)22(29-17-5-3-2-4-6-17)21(23(27)28)26(20)13-15-8-9-16(24)12-19(15)25/h2-12H,13H2,1H3,(H,27,28)
InChIKeyUPIMXDSIQFBVIH-UHFFFAOYSA-N
MW426.30 g/mol
LogP6.80
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid

1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid (PubChem CID 153352530) has the molecular formula C23H17Cl2NO3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid
PubChem CID153352530
Molecular FormulaC23H17Cl2NO3
Molecular Weight426.30 g/mol
Exact Mass425.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(Oc1ccccc1)c(C(=O)O)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2NO3/c1-14-7-10-20-18(11-14)22(29-17-5-3-2-4-6-17)21(23(27)28)26(20)13-15-8-9-16(24)12-19(15)25/h2-12H,13H2,1H3,(H,27,28)
InChIKeyUPIMXDSIQFBVIH-UHFFFAOYSA-N
XLogP6.80
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-phenoxyindole-2-carboxylate
CID 146173906
bis[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-phenoxyindole-2-carboxylic acid;methyl 5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-phenoxyindole-2-carboxylate
CID 162240907
2-[1-[(2,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]ethanamine
CID 130187744
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
CID 25226741
[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 67243688
(4-phenoxyphenyl) 2-(2,4-dichlorophenyl)acetate
CID 7961913
10-benzyl-2-chloro-7-methylacridin-9-one
CID 139792411
1-(2-chloro-4-methylphenyl)-3-phenoxypropan-2-one
CID 106865437
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
1-[3-amino-1-[(2,4-dichlorophenyl)methyl]indol-2-yl]hexan-1-one
CID 67881336
[1-[(2,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)indol-3-yl]-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 67243544
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(2-methoxyphenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209243

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid (CID 153352530) is 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid is Cc1ccc2c(c1)c(Oc1ccccc1)c(C(=O)O)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid?
The InChIKey is UPIMXDSIQFBVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO3/c1-14-7-10-20-18(11-14)22(29-17-5-3-2-4-6-17)21(23(27)28)26(20)13-15-8-9-16(24)12-19(15)25/h2-12H,13H2,1H3,(H,27,28).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid?
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid has a molecular weight of 426.30 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 153352530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).