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

C18H14ClFN2O4 — CID 59409101

IUPAC3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CC(=O)Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C18H14ClFN2O4/c1-26-10-3-5-15-11(7-10)12(17(22-15)18(24)25)8-16(23)21-9-2-4-14(20)13(19)6-9/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25)
InChIKeyINNQBSVGQYCPMC-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.85
Rot. Bonds5

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

3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid (PubChem CID 59409101) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
PubChem CID59409101
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CC(=O)Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C18H14ClFN2O4/c1-26-10-3-5-15-11(7-10)12(17(22-15)18(24)25)8-16(23)21-9-2-4-14(20)13(19)6-9/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25)
InChIKeyINNQBSVGQYCPMC-UHFFFAOYSA-N
XLogP3.85
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.85
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-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 25016841
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
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
3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409108
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(3,4-difluorophenyl)acetamide
CID 113212078
N-(3-chloro-4-methoxyphenyl)-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 113204882
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409
N-(1,3-benzodioxol-5-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212238
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212246

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid (CID 59409101) is 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid is COc1ccc2[nH]c(C(=O)O)c(CC(=O)Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is INNQBSVGQYCPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-26-10-3-5-15-11(7-10)12(17(22-15)18(24)25)8-16(23)21-9-2-4-14(20)13(19)6-9/h2-7,22H,8H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid?
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 376.77 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 59409101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).