3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C19H17ClN2O3 — CID 15996589

IUPAC3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3/c1-21(13-9-7-12(20)8-10-13)17(23)11-15-14-5-3-4-6-16(14)22(2)18(15)19(24)25/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyCUBSSUDYHVHFRE-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.74
Rot. Bonds4

About 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 15996589) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID15996589
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3/c1-21(13-9-7-12(20)8-10-13)17(23)11-15-14-5-3-4-6-16(14)22(2)18(15)19(24)25/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyCUBSSUDYHVHFRE-UHFFFAOYSA-N
XLogP3.74
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 15996589) is 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is CN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is CUBSSUDYHVHFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-21(13-9-7-12(20)8-10-13)17(23)11-15-14-5-3-4-6-16(14)22(2)18(15)19(24)25/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 356.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 15996589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).