ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate

C16H16F3N3O3 — CID 134949585

IUPACethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)N=NC12C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C16H16F3N3O3/c1-4-25-13(23)11-12(16(17,18)19)20-21-15(11)9-7-8(2)5-6-10(9)22(3)14(15)24/h5-7,11-12H,4H2,1-3H3/t11-,12-,15?/m1/s1
InChIKeyXMGZHVYZMBWSAV-IQQIRFCMSA-N
MW355.32 g/mol
LogP2.74
Rot. Bonds2

About ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate

ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate (PubChem CID 134949585) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
PubChem CID134949585
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Nameethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)N=NC12C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C16H16F3N3O3/c1-4-25-13(23)11-12(16(17,18)19)20-21-15(11)9-7-8(2)5-6-10(9)22(3)14(15)24/h5-7,11-12H,4H2,1-3H3/t11-,12-,15?/m1/s1
InChIKeyXMGZHVYZMBWSAV-IQQIRFCMSA-N
XLogP2.74
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2R)-1'-methyl-2'-oxo-5'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403707
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 (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139193008
ethyl (3R,4S,5R)-3-(difluoromethyl)-2'-oxo-1'-phenylspiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139193010
ethyl (3R,8'S)-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-2'-carboxylate
CID 168329647
ethyl (3R,3'R)-3'-cyano-5-fluoro-1,1'-dimethyl-2-oxospiro[indole-3,4'-pyrrolidine]-3'-carboxylate
CID 168349600
Ethyl 1-benzyl-2-oxo-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate
CID 20967178
ethyl 2-[(3S)-5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]acetate
CID 101914216
Ethyl 2-[1-acetyl-5-methyl-2-(trifluoromethyl)-2,3-dihydroindol-3-yl]acetate
CID 68024861
Methyl 2-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]acetate
CID 102125584

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate (CID 134949585) is ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate is CCOC(=O)[C@H]1[C@H](C(F)(F)F)N=NC12C(=O)N(C)c1ccc(C)cc12.
What is the InChIKey of ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The InChIKey is XMGZHVYZMBWSAV-IQQIRFCMSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-4-25-13(23)11-12(16(17,18)19)20-21-15(11)9-7-8(2)5-6-10(9)22(3)14(15)24/h5-7,11-12H,4H2,1-3H3/t11-,12-,15?/m1/s1.
What are the key properties of ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate has a molecular weight of 355.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate is sourced from PubChem (CID 134949585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).