ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate

C15H15F2N3O3 — CID 139193008

IUPACethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)N=N[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C15H15F2N3O3/c1-3-23-13(21)10-11(12(16)17)18-19-15(10)8-6-4-5-7-9(8)20(2)14(15)22/h4-7,10-12H,3H2,1-2H3/t10-,11-,15+/m0/s1
InChIKeyUSPYEZPPZSURPS-ZIBATOQPSA-N
MW323.30 g/mol
LogP2.14
Rot. Bonds3

About ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate

ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate (PubChem CID 139193008) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
PubChem CID139193008
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Nameethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)N=N[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C15H15F2N3O3/c1-3-23-13(21)10-11(12(16)17)18-19-15(10)8-6-4-5-7-9(8)20(2)14(15)22/h4-7,10-12H,3H2,1-2H3/t10-,11-,15+/m0/s1
InChIKeyUSPYEZPPZSURPS-ZIBATOQPSA-N
XLogP2.14
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate 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
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
Ethyl 2-(1-acetyl-3-formamido-2-oxoindol-3-yl)acetate
CID 156011479
diethyl 2-(2-methylpropyl)-2'-oxospiro[1,2-dihydropyrrole-5,3'-1H-indole]-3,4-dicarboxylate
CID 171356473
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
ethyl (3R,4S,5R)-1'-methyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139093178
ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate
CID 139189498
ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139193010
ethyl (3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carboxylate
CID 166449148
ethyl (3R,3'R)-3'-cyano-5-fluoro-1,1'-dimethyl-2-oxospiro[indole-3,4'-pyrrolidine]-3'-carboxylate
CID 168349600
methyl 2-[(3S)-3-fluoro-1-methyl-2-oxoindol-3-yl]acetate
CID 176438621

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate (CID 139193008) is ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(F)F)N=N[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The InChIKey is USPYEZPPZSURPS-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-3-23-13(21)10-11(12(16)17)18-19-15(10)8-6-4-5-7-9(8)20(2)14(15)22/h4-7,10-12H,3H2,1-2H3/t10-,11-,15+/m0/s1.
What are the key properties of ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate has a molecular weight of 323.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate is sourced from PubChem (CID 139193008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).