5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C18H14Cl2N2O4 — CID 25016841

IUPAC5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOc1cc(NC(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)ccc1Cl
InChIInChI=1S/C18H14Cl2N2O4/c1-26-15-7-10(3-4-13(15)20)21-16(23)8-12-11-6-9(19)2-5-14(11)22-17(12)18(24)25/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25)
InChIKeyLGCAAQORTQOEGU-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.36
Rot. Bonds5

About 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 25016841) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID25016841
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCOc1cc(NC(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)ccc1Cl
InChIInChI=1S/C18H14Cl2N2O4/c1-26-15-7-10(3-4-13(15)20)21-16(23)8-12-11-6-9(19)2-5-14(11)22-17(12)18(24)25/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25)
InChIKeyLGCAAQORTQOEGU-UHFFFAOYSA-N
XLogP4.36
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 59409101
5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431017
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(3,4-difluorophenyl)acetamide
CID 113212078
3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409108
methyl 4-[[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212048
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
5-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1H-indole-2-carboxamide
CID 113204787
3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
CID 84743045
2-chloroacetyl chloride;2-chloro-N-(4-chloro-3-methoxyphenyl)acetamide
CID 143179500

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 25016841) is 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is COc1cc(NC(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)ccc1Cl.
What is the InChIKey of 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is LGCAAQORTQOEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-26-15-7-10(3-4-13(15)20)21-16(23)8-12-11-6-9(19)2-5-14(11)22-17(12)18(24)25/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 393.23 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25016841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).