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

C30H24F3NO4 — CID 71568231

IUPACethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2)[C@]2(C(=O)N(C(C)=O)c3ccccc32)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H24F3NO4/c1-3-38-27(36)22-17-24(19-9-5-4-6-10-19)29(26(22)20-13-15-21(16-14-20)30(31,32)33)23-11-7-8-12-25(23)34(18(2)35)28(29)37/h4-17,24,26H,3H2,1-2H3/t24-,26-,29-/m0/s1
InChIKeyJJCCIBXXVUKLMI-MIUCGUHXSA-N
MW519.52 g/mol
LogP5.91
Rot. Bonds4

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

ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate (PubChem CID 71568231) has the molecular formula C30H24F3NO4 and a molecular weight of 519.52 g/mol. Its IUPAC name is ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate
PubChem CID71568231
Molecular FormulaC30H24F3NO4
Molecular Weight519.52 g/mol
Exact Mass519.17
IUPAC Nameethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2)[C@]2(C(=O)N(C(C)=O)c3ccccc32)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H24F3NO4/c1-3-38-27(36)22-17-24(19-9-5-4-6-10-19)29(26(22)20-13-15-21(16-14-20)30(31,32)33)23-11-7-8-12-25(23)34(18(2)35)28(29)37/h4-17,24,26H,3H2,1-2H3/t24-,26-,29-/m0/s1
InChIKeyJJCCIBXXVUKLMI-MIUCGUHXSA-N
XLogP5.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylphenyl)-1-(3-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294745
Ethyl 4,10-bis(2,4-dimethylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 3114530
Ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate
CID 3114536
4-(4-ethylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294777
Ethyl 2,6-bis(2,5-dimethylphenyl)-8,10-dimethyl-1,3,5,7-tetraoxo-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-4,8-ethenopyrrolo[3,4-f]isoindole-9-carboxylate
CID 2873157
4-(4-ethylphenyl)-1-(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920461
1-(3,5-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294752
methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
CID 57407613
methyl (3aS,4R,6aS)-7'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
CID 57408762
ethyl (3R,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568376
ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
CID 71568377
ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate
CID 102292561

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate (CID 71568231) is ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate is CCOC(=O)C1=C[C@@H](c2ccccc2)[C@]2(C(=O)N(C(C)=O)c3ccccc32)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate?
The InChIKey is JJCCIBXXVUKLMI-MIUCGUHXSA-N. The full InChI is InChI=1S/C30H24F3NO4/c1-3-38-27(36)22-17-24(19-9-5-4-6-10-19)29(26(22)20-13-15-21(16-14-20)30(31,32)33)23-11-7-8-12-25(23)34(18(2)35)28(29)37/h4-17,24,26H,3H2,1-2H3/t24-,26-,29-/m0/s1.
What are the key properties of ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate?
ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate has a molecular weight of 519.52 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5R)-1'-acetyl-2'-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[cyclopentene-4,3'-indole]-1-carboxylate is sourced from PubChem (CID 71568231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).