methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate

C30H24F3NO5 — CID 156787402

IUPACmethyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(C[C@]3(C(F)(F)F)C(=O)c4ccccc4[C@]13O)C(=O)N(C)c1ccccc12
InChIInChI=1S/C30H24F3NO5/c1-34-21-15-9-8-14-20(21)27(26(34)37)16-28(30(31,32)33)24(35)18-12-6-7-13-19(18)29(28,38)23(25(36)39-2)22(27)17-10-4-3-5-11-17/h3-15,22-23,38H,16H2,1-2H3/t22-,23+,27-,28-,29-/m0/s1
InChIKeySXWORBIVQBJADS-AJRHGHNLSA-N
MW535.52 g/mol
LogP4.51
Rot. Bonds2

About methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate

methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate (PubChem CID 156787402) has the molecular formula C30H24F3NO5 and a molecular weight of 535.52 g/mol. Its IUPAC name is methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate
PubChem CID156787402
Molecular FormulaC30H24F3NO5
Molecular Weight535.52 g/mol
Exact Mass535.16
IUPAC Namemethyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(C[C@]3(C(F)(F)F)C(=O)c4ccccc4[C@]13O)C(=O)N(C)c1ccccc12
InChIInChI=1S/C30H24F3NO5/c1-34-21-15-9-8-14-20(21)27(26(34)37)16-28(30(31,32)33)24(35)18-12-6-7-13-19(18)29(28,38)23(25(36)39-2)22(27)17-10-4-3-5-11-17/h3-15,22-23,38H,16H2,1-2H3/t22-,23+,27-,28-,29-/m0/s1
InChIKeySXWORBIVQBJADS-AJRHGHNLSA-N
XLogP4.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate with MolForge

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Related Compounds

(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84719129
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
methyl (1R,3S,5S,6S,9Z)-9-ethylidene-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 102116997
methyl (5S)-3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10613322
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-hydroxy-1-methylindol-2-one
CID 102346465
(1R,2R)-2-(4-fluorophenyl)-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 71606779
dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
CID 102073502
methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580980
methyl 9-ethyl-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624565
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
3-hydroxy-1-methyl-3-phenylquinoline-2,4-dione
CID 2784777

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate?
The IUPAC name of methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate (CID 156787402) is methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(C[C@]3(C(F)(F)F)C(=O)c4ccccc4[C@]13O)C(=O)N(C)c1ccccc12.
What is the InChIKey of methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate?
The InChIKey is SXWORBIVQBJADS-AJRHGHNLSA-N. The full InChI is InChI=1S/C30H24F3NO5/c1-34-21-15-9-8-14-20(21)27(26(34)37)16-28(30(31,32)33)24(35)18-12-6-7-13-19(18)29(28,38)23(25(36)39-2)22(27)17-10-4-3-5-11-17/h3-15,22-23,38H,16H2,1-2H3/t22-,23+,27-,28-,29-/m0/s1.
What are the key properties of methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate?
methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,4aR,9aR)-4a-hydroxy-1'-methyl-2',9-dioxo-3-phenyl-9a-(trifluoromethyl)spiro[3,4-dihydro-1H-fluorene-2,3'-indole]-4-carboxylate is sourced from PubChem (CID 156787402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).