ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate

C15H15F2N3O4 — CID 139189498

IUPACethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@]1(N2CCC(=O)N2)C(=O)Nc2ccccc21
InChIInChI=1S/C15H15F2N3O4/c1-2-24-13(23)15(16,17)14(20-8-7-11(21)19-20)9-5-3-4-6-10(9)18-12(14)22/h3-6H,2,7-8H2,1H3,(H,18,22)(H,19,21)/t14-/m1/s1
InChIKeyAANGKTAUCHMWHF-CQSZACIVSA-N
MW339.30 g/mol
LogP0.77
Rot. Bonds4

About ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate

ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate (PubChem CID 139189498) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate
PubChem CID139189498
Molecular FormulaC15H15F2N3O4
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Nameethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate
SMILESCCOC(=O)C(F)(F)[C@]1(N2CCC(=O)N2)C(=O)Nc2ccccc21
InChIInChI=1S/C15H15F2N3O4/c1-2-24-13(23)15(16,17)14(20-8-7-11(21)19-20)9-5-3-4-6-10(9)18-12(14)22/h3-6H,2,7-8H2,1H3,(H,18,22)(H,19,21)/t14-/m1/s1
InChIKeyAANGKTAUCHMWHF-CQSZACIVSA-N
XLogP0.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate with MolForge

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Related Compounds

Methyl 2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro(indole-3,3'-pyrrolizine)-2'-carboxylate
CID 13586374
methyl (3S,3'R,5'S)-1'-benzoyl-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 137658107
Ethyl 2-(1-acetyl-3-formamido-2-oxoindol-3-yl)acetate
CID 156011479
diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate
CID 171349176
diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate
CID 171356473
diethyl (2R)-1'-methyl-2'-oxo-5'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403707
diethyl (2R)-5'-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403708
diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403719
ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 134949585
ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 134949586
diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135027470
diethyl (2R)-6-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135043603

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate (CID 139189498) is ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate is CCOC(=O)C(F)(F)[C@]1(N2CCC(=O)N2)C(=O)Nc2ccccc21.
What is the InChIKey of ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate?
The InChIKey is AANGKTAUCHMWHF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c1-2-24-13(23)15(16,17)14(20-8-7-11(21)19-20)9-5-3-4-6-10(9)18-12(14)22/h3-6H,2,7-8H2,1H3,(H,18,22)(H,19,21)/t14-/m1/s1.
What are the key properties of ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate?
ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate has a molecular weight of 339.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 139189498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).