3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C20H20N2O5 — CID 4661483

IUPAC3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c(OC)c1
InChIInChI=1S/C20H20N2O5/c1-22-16-7-5-4-6-13(16)14(19(22)20(24)25)11-18(23)21-15-9-8-12(26-2)10-17(15)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyGEHFMYUELLGRIK-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.07
Rot. Bonds6

About 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 4661483) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID4661483
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c(OC)c1
InChIInChI=1S/C20H20N2O5/c1-22-16-7-5-4-6-13(16)14(19(22)20(24)25)11-18(23)21-15-9-8-12(26-2)10-17(15)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyGEHFMYUELLGRIK-UHFFFAOYSA-N
XLogP3.07
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 22330748
N-(2,4-dimethoxyphenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502390
N-(2,4-dimethoxyphenyl)-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]acetamide
CID 41133307
N-(2,4-dimethoxyphenyl)-3-(4-methyl-2-oxoquinolin-1-yl)propanamide
CID 39763982
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
N-(2,4-dimethoxyphenyl)-2-(4-oxochromen-2-yl)acetamide
CID 10735810
N-(2,4-dimethoxyphenyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4893034
4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17421509
2-(3-benzylsulfonylindol-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 12005987
3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330769
1-(2,4-dimethoxyphenyl)-3-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]urea
CID 90535330
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 4661483) is 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is COc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is GEHFMYUELLGRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-22-16-7-5-4-6-13(16)14(19(22)20(24)25)11-18(23)21-15-9-8-12(26-2)10-17(15)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 4661483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).