[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

C20H18F2N2O4 — CID 41120554

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2c1C
InChIInChI=1S/C20H18F2N2O4/c1-11-12(2)23-17-8-3-13(9-16(11)17)19(26)27-10-18(25)24-14-4-6-15(7-5-14)28-20(21)22/h3-9,20,23H,10H2,1-2H3,(H,24,25)
InChIKeyMWQUNCJGNXUHBE-UHFFFAOYSA-N
MW388.37 g/mol
LogP4.18
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 41120554) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID41120554
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2c1C
InChIInChI=1S/C20H18F2N2O4/c1-11-12(2)23-17-8-3-13(9-16(11)17)19(26)27-10-18(25)24-14-4-6-15(7-5-14)28-20(21)22/h3-9,20,23H,10H2,1-2H3,(H,24,25)
InChIKeyMWQUNCJGNXUHBE-UHFFFAOYSA-N
XLogP4.18
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8892731
[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120769
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580671
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274917
[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612551
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2613656
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
(2-benzamido-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 9113754
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120693
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 41120554) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)cc2c1C.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is MWQUNCJGNXUHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-11-12(2)23-17-8-3-13(9-16(11)17)19(26)27-10-18(25)24-14-4-6-15(7-5-14)28-20(21)22/h3-9,20,23H,10H2,1-2H3,(H,24,25).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 41120554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).