3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate

C17H11ClFN2O3- — CID 4646642

IUPAC3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate
SMILESO=C(Cc1c(C(=O)[O-])[nH]c2ccccc12)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O3/c18-12-7-9(19)5-6-14(12)20-15(22)8-11-10-3-1-2-4-13(10)21-16(11)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24)/p-1
InChIKeyWOSNCYKNLAOMHV-UHFFFAOYSA-M
MW345.74 g/mol
LogP2.51
Rot. Bonds4

About 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate

3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate (PubChem CID 4646642) has the molecular formula C17H11ClFN2O3- and a molecular weight of 345.74 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate
PubChem CID4646642
Molecular FormulaC17H11ClFN2O3-
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate
SMILESO=C(Cc1c(C(=O)[O-])[nH]c2ccccc12)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O3/c18-12-7-9(19)5-6-14(12)20-15(22)8-11-10-3-1-2-4-13(10)21-16(11)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24)/p-1
InChIKeyWOSNCYKNLAOMHV-UHFFFAOYSA-M
XLogP2.51
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431017
3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 3395599
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 5185005
3-[2-(2-ethoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4648261
N-(2-chloro-4-fluorophenyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 7959366
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
N-(2-bromophenyl)-2-[2-(4-fluorophenyl)-1H-indol-3-yl]acetamide
CID 10070927
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-(2-methyl-1H-indol-3-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 113211384
N-(2-chloro-4-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2524022
N-(2-chloro-4-fluorophenyl)-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60536996

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
The IUPAC name of 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate (CID 4646642) is 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
The canonical SMILES for 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate is O=C(Cc1c(C(=O)[O-])[nH]c2ccccc12)Nc1ccc(F)cc1Cl.
What is the InChIKey of 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
The InChIKey is WOSNCYKNLAOMHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12ClFN2O3/c18-12-7-9(19)5-6-14(12)20-15(22)8-11-10-3-1-2-4-13(10)21-16(11)17(23)24/h1-7,21H,8H2,(H,20,22)(H,23,24)/p-1.
What are the key properties of 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate?
3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate has a molecular weight of 345.74 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 4646642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).