diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate

C23H21F3N2O5 — CID 135027470

IUPACdiethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2N[C@@]12C(=O)N(C)c1c(C(F)(F)F)cccc12
InChIInChI=1S/C23H21F3N2O5/c1-4-32-19(30)21(20(31)33-5-2)13-9-6-7-12-16(13)27-22(21)14-10-8-11-15(23(24,25)26)17(14)28(3)18(22)29/h6-12,27H,4-5H2,1-3H3/t22-/m0/s1
InChIKeyYDSVDXKIXVCSHZ-QFIPXVFZSA-N
MW462.42 g/mol
LogP3.37
Rot. Bonds4

About diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate

diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate (PubChem CID 135027470) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
PubChem CID135027470
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Namediethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2N[C@@]12C(=O)N(C)c1c(C(F)(F)F)cccc12
InChIInChI=1S/C23H21F3N2O5/c1-4-32-19(30)21(20(31)33-5-2)13-9-6-7-12-16(13)27-22(21)14-10-8-11-15(23(24,25)26)17(14)28(3)18(22)29/h6-12,27H,4-5H2,1-3H3/t22-/m0/s1
InChIKeyYDSVDXKIXVCSHZ-QFIPXVFZSA-N
XLogP3.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,3'R,5'S)-1'-benzoyl-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 137658107
Ethyl 2-(1-acetyl-3-formamido-2-oxoindol-3-yl)acetate
CID 156011479
tetraethyl 1',5'-dimethyl-2'-oxospiro[1H-pyrrole-5,3'-indole]-2,2,3,4-tetracarboxylate
CID 171352984
diethyl (2R)-1'-methyl-2'-oxo-5'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403707
diethyl (2R)-5'-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403708
diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403719
diethyl (2R)-7-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135027472
CID 135034056
CID 135034056
CID 135034202
CID 135034202
CID 135034203
CID 135034203
CID 135034205
CID 135034205
CID 135034209
CID 135034209

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
The IUPAC name of diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate (CID 135027470) is diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
The canonical SMILES for diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2N[C@@]12C(=O)N(C)c1c(C(F)(F)F)cccc12.
What is the InChIKey of diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
The InChIKey is YDSVDXKIXVCSHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-4-32-19(30)21(20(31)33-5-2)13-9-6-7-12-16(13)27-22(21)14-10-8-11-15(23(24,25)26)17(14)28(3)18(22)29/h6-12,27H,4-5H2,1-3H3/t22-/m0/s1.
What are the key properties of diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate has a molecular weight of 462.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate is sourced from PubChem (CID 135027470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).