3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C20H20N2O5 — CID 4226874

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

About 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 4226874) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID4226874
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c1
InChIInChI=1S/C20H20N2O5/c1-22-16-7-5-4-6-13(16)14(19(22)20(24)25)11-18(23)21-15-10-12(26-2)8-9-17(15)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyJVUPSBMFDGCJIL-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-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid
CID 608124
Duometacin
CID 71912
6-methoxy-3-methyl-1H-indole-2-carboxylic acid
CID 53418085
(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
CID 134812733
Methyl 6-methoxy-1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 10542533
N-(2,5-dimethoxyphenyl)-2-(3-formyl-1H-indol-1-yl)acetamide
CID 2229582
3-{[(4-Ethoxyphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226872
3-{(E)-[(4-methoxybenzyl)imino]methyl}-1H-indole-2-carboxylic acid
CID 5086688
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-4-yloxy)-butyric acid
CID 10499991
2-Carboxy-6-phenoxy-1H-indole-3-propionic acid
CID 15747657
5-chloro-3-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 16195527
3-{[(2-Methoxy-5-methylphenyl)(methyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 22333956

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 4226874) is 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is COc1ccc(OC)c(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c1.
What is the InChIKey of 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is JVUPSBMFDGCJIL-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)21-15-10-12(26-2)8-9-17(15)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(2,5-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-(2,5-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 4226874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).