3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C19H18N2O3 — CID 4688441

IUPAC3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccccc1N(C)C(=O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-12-7-3-6-10-16(12)21(2)17(22)11-14-13-8-4-5-9-15(13)20-18(14)19(23)24/h3-10,20H,11H2,1-2H3,(H,23,24)
InChIKeyPGDMZPGBPCFGSK-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.38
Rot. Bonds4

About 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 4688441) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID4688441
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCc1ccccc1N(C)C(=O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C19H18N2O3/c1-12-7-3-6-10-16(12)21(2)17(22)11-14-13-8-4-5-9-15(13)20-18(14)19(23)24/h3-10,20H,11H2,1-2H3,(H,23,24)
InChIKeyPGDMZPGBPCFGSK-UHFFFAOYSA-N
XLogP3.38
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
2-(2-acetyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 14447109
3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330767
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 4648254
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
7-(N,2-dimethylanilino)-7-oxoheptanoic acid
CID 59823939
2-(dimethylamino)-N-methyl-N-(2-methylphenyl)acetamide
CID 21343400

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 4688441) is 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is Cc1ccccc1N(C)C(=O)Cc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is PGDMZPGBPCFGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-7-3-6-10-16(12)21(2)17(22)11-14-13-8-4-5-9-15(13)20-18(14)19(23)24/h3-10,20H,11H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 4688441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).