5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid

C20H17ClN2O3 — CID 15997215

IUPAC5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid
SMILESC=CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1ccccc1
InChIInChI=1S/C20H17ClN2O3/c1-2-10-23(14-6-4-3-5-7-14)18(24)12-16-15-11-13(21)8-9-17(15)22-19(16)20(25)26/h2-9,11,22H,1,10,12H2,(H,25,26)
InChIKeyYAQOBABWTJDDHU-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.28
Rot. Bonds6

About 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid (PubChem CID 15997215) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid
PubChem CID15997215
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid
SMILESC=CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1ccccc1
InChIInChI=1S/C20H17ClN2O3/c1-2-10-23(14-6-4-3-5-7-14)18(24)12-16-15-11-13(21)8-9-17(15)22-19(16)20(25)26/h2-9,11,22H,1,10,12H2,(H,25,26)
InChIKeyYAQOBABWTJDDHU-UHFFFAOYSA-N
XLogP4.28
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 6621510
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-methyl-N-phenylacetamide
CID 113212000
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 94949083
6-chloro-N-ethyl-3-methyl-N-phenyl-1H-indole-2-carboxamide
CID 113205333
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164214
5-chloro-3-fluoro-1H-indole-2-carboxylic acid
CID 22934792
5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431017
3-[2-[3-(4-benzylpiperidin-1-yl)propylamino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxylic acid
CID 22431047
5-chloro-3-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-1H-indole-2-carboxylic acid
CID 166164217

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid (CID 15997215) is 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid is C=CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1ccccc1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is YAQOBABWTJDDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-2-10-23(14-6-4-3-5-7-14)18(24)12-16-15-11-13(21)8-9-17(15)22-19(16)20(25)26/h2-9,11,22H,1,10,12H2,(H,25,26).
What are the key properties of 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 368.82 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15997215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).