5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C21H21ClN2O3 — CID 6621510

IUPAC5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1ccc(C)c(C)c1
InChIInChI=1S/C21H21ClN2O3/c1-4-24(15-7-5-12(2)13(3)9-15)19(25)11-17-16-10-14(22)6-8-18(16)23-20(17)21(26)27/h5-10,23H,4,11H2,1-3H3,(H,26,27)
InChIKeyWMKYFDZROPBFEV-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.73
Rot. Bonds5

About 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 6621510) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID6621510
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1ccc(C)c(C)c1
InChIInChI=1S/C21H21ClN2O3/c1-4-24(15-7-5-12(2)13(3)9-15)19(25)11-17-16-10-14(22)6-8-18(16)23-20(17)21(26)27/h5-10,23H,4,11H2,1-3H3,(H,26,27)
InChIKeyWMKYFDZROPBFEV-UHFFFAOYSA-N
XLogP4.73
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.73
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
5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid
CID 15997215
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-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164206
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-methyl-N-phenylacetamide
CID 113212000
5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 25016841
N-benzyl-5-chloro-N-ethyl-3-methyl-1H-indole-2-carboxamide
CID 113204705
2-[5-chloro-2-(3,4-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542235
5-chloro-3-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164214
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 6621510) is 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is CCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1ccc(C)c(C)c1.
What is the InChIKey of 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is WMKYFDZROPBFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-24(15-7-5-12(2)13(3)9-15)19(25)11-17-16-10-14(22)6-8-18(16)23-20(17)21(26)27/h5-10,23H,4,11H2,1-3H3,(H,26,27).
What are the key properties of 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 384.86 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 6621510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).