ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate

C31H26F3NO4 — CID 102527170

IUPACethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C31H26F3NO4/c1-3-39-28(37)25-18-17-23(20-13-15-22(16-14-20)31(32,33)34)27(21-9-5-4-6-10-21)30(25)24-11-7-8-12-26(24)35(19(2)36)29(30)38/h4-16,18,23,27H,3,17H2,1-2H3/t23-,27-,30+/m0/s1
InChIKeyOVFJXVSFMRMZNF-DCABOPQKSA-N
MW533.55 g/mol
LogP6.30
Rot. Bonds4

About ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate

ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate (PubChem CID 102527170) has the molecular formula C31H26F3NO4 and a molecular weight of 533.55 g/mol. Its IUPAC name is ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate
PubChem CID102527170
Molecular FormulaC31H26F3NO4
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Nameethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C31H26F3NO4/c1-3-39-28(37)25-18-17-23(20-13-15-22(16-14-20)31(32,33)34)27(21-9-5-4-6-10-21)30(25)24-11-7-8-12-26(24)35(19(2)36)29(30)38/h4-16,18,23,27H,3,17H2,1-2H3/t23-,27-,30+/m0/s1
InChIKeyOVFJXVSFMRMZNF-DCABOPQKSA-N
XLogP6.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (3R,4'S,5'S)-1-acetyl-2-oxo-4',5'-diphenylspiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 101493388
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
ethyl (3R,4S,5R)-1'-acetyl-2'-oxo-5-phenyl-3-(2-phenylethyl)spiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568118
ethyl (4S,5R,6S)-1'-acetyl-2-hydroxy-4-(4-nitrophenyl)-2'-oxo-6-phenylspiro[cyclohexene-5,3'-indole]-1-carboxylate
CID 54750060
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 51418560
ethyl 1'-acetyl-2'-oxo-3-phenyl-5-quinolin-2-ylspiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 78115216
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092
ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate
CID 102579351
diethyl (4R,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98398499
diethyl (4S,6R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98064693
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate (CID 102527170) is ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)[C@]12C(=O)N(C(C)=O)c1ccccc12.
What is the InChIKey of ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate?
The InChIKey is OVFJXVSFMRMZNF-DCABOPQKSA-N. The full InChI is InChI=1S/C31H26F3NO4/c1-3-39-28(37)25-18-17-23(20-13-15-22(16-14-20)31(32,33)34)27(21-9-5-4-6-10-21)30(25)24-11-7-8-12-26(24)35(19(2)36)29(30)38/h4-16,18,23,27H,3,17H2,1-2H3/t23-,27-,30+/m0/s1.
What are the key properties of ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate?
ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate has a molecular weight of 533.55 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,6R)-1'-acetyl-2'-oxo-5-phenyl-4-[4-(trifluoromethyl)phenyl]spiro[cyclohexene-6,3'-indole]-1-carboxylate is sourced from PubChem (CID 102527170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).