3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C21H22N2O4 — CID 22333956

IUPAC3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(C)cc1N(C)C(=O)Cc1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C21H22N2O4/c1-13-9-10-18(27-4)17(11-13)22(2)19(24)12-15-14-7-5-6-8-16(14)23(3)20(15)21(25)26/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyZCQKAZXLARHBSI-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.40
Rot. Bonds5

About 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 22333956) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID22333956
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(C)cc1N(C)C(=O)Cc1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C21H22N2O4/c1-13-9-10-18(27-4)17(11-13)22(2)19(24)12-15-14-7-5-6-8-16(14)23(3)20(15)21(25)26/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyZCQKAZXLARHBSI-UHFFFAOYSA-N
XLogP3.40
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 22333956) is 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is COc1ccc(C)cc1N(C)C(=O)Cc1c(C(=O)O)n(C)c2ccccc12.
What is the InChIKey of 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is ZCQKAZXLARHBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-9-10-18(27-4)17(11-13)22(2)19(24)12-15-14-7-5-6-8-16(14)23(3)20(15)21(25)26/h5-11H,12H2,1-4H3,(H,25,26).
What are the key properties of 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-N,5-dimethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 22333956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).