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

C21H21ClN2O3 — CID 122174433

IUPAC3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O3/c1-3-11-24(15-8-6-7-14(22)12-15)19(25)13-17-16-9-4-5-10-18(16)23(2)20(17)21(26)27/h4-10,12H,3,11,13H2,1-2H3,(H,26,27)
InChIKeyCNXAXUDGCIHSSL-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.52
Rot. Bonds6

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

3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 122174433) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID122174433
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O3/c1-3-11-24(15-8-6-7-14(22)12-15)19(25)13-17-16-9-4-5-10-18(16)23(2)20(17)21(26)27/h4-10,12H,3,11,13H2,1-2H3,(H,26,27)
InChIKeyCNXAXUDGCIHSSL-UHFFFAOYSA-N
XLogP4.52
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.52
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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Related Compounds

3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 22333964
N-(3-chlorophenyl)-N-propylacetamide
CID 174491562
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330775
N-butyl-N-(3-chlorophenyl)-2-methylpropanamide
CID 18736118
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217
N-[2-(N-acetyl-3-chloroanilino)ethyl]benzamide
CID 113059514
2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)-N-phenylacetamide
CID 136576474
S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate
CID 154155907
N-butyl-N-(3-chlorophenyl)-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54690848

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 122174433) is 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is CCCN(C(=O)Cc1c(C(=O)O)n(C)c2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is CNXAXUDGCIHSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-3-11-24(15-8-6-7-14(22)12-15)19(25)13-17-16-9-4-5-10-18(16)23(2)20(17)21(26)27/h4-10,12H,3,11,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 384.86 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 122174433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).