methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate

C20H17Cl2NO4 — CID 99968904

IUPACmethyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)COc2c(C)cc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C20H17Cl2NO4/c1-11-8-13(21)9-15(22)19(11)27-10-17(24)23-12(2)18(20(25)26-3)14-6-4-5-7-16(14)23/h4-9H,10H2,1-3H3
InChIKeyXAUTWXFEVKCPOZ-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.07
Rot. Bonds4

About methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate

methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate (PubChem CID 99968904) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate
PubChem CID99968904
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Namemethyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)COc2c(C)cc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C20H17Cl2NO4/c1-11-8-13(21)9-15(22)19(11)27-10-17(24)23-12(2)18(20(25)26-3)14-6-4-5-7-16(14)23/h4-9H,10H2,1-3H3
InChIKeyXAUTWXFEVKCPOZ-UHFFFAOYSA-N
XLogP5.07
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(2-chloro-4,6-dimethylphenoxy)acetyl]-2-methylindole-3-carboxylate
CID 99967190
1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylic acid
CID 99968705
2-methyl-1-[2-(2-methylphenoxy)acetyl]indole-3-carboxamide
CID 99965412
methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690839
2-(2,4-dichloro-6-methylphenoxy)-N-pyridin-2-ylacetamide
CID 2892737
ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243178
methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
CID 91690783
2-(2,4-dichloro-6-methylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 2892762
2-(2,4-dichloro-6-methylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 1348476
2-methyl-1-[2-(4-nitrophenoxy)acetyl]indole-3-carbohydrazide
CID 99971144
2-(2,4-dichloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 1121099
2-(2,4-dichloro-6-methylphenoxy)-N-pyridin-3-ylacetamide
CID 738217

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate (CID 99968904) is methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C(=O)COc2c(C)cc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate?
The InChIKey is XAUTWXFEVKCPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c1-11-8-13(21)9-15(22)19(11)27-10-17(24)23-12(2)18(20(25)26-3)14-6-4-5-7-16(14)23/h4-9H,10H2,1-3H3.
What are the key properties of methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate?
methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,4-dichloro-6-methylphenoxy)acetyl]-2-methylindole-3-carboxylate is sourced from PubChem (CID 99968904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).