diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate

C22H21FN2O5 — CID 122403719

IUPACdiethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(F)ccc2N[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21FN2O5/c1-4-29-19(27)21(20(28)30-5-2)15-12-13(23)10-11-16(15)24-22(21)14-8-6-7-9-17(14)25(3)18(22)26/h6-12,24H,4-5H2,1-3H3/t22-/m0/s1
InChIKeyQUPAJUPLVAOTRG-QFIPXVFZSA-N
MW412.42 g/mol
LogP2.49
Rot. Bonds4

About diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate

diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate (PubChem CID 122403719) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
PubChem CID122403719
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Namediethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(F)ccc2N[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H21FN2O5/c1-4-29-19(27)21(20(28)30-5-2)15-12-13(23)10-11-16(15)24-22(21)14-8-6-7-9-17(14)25(3)18(22)26/h6-12,24H,4-5H2,1-3H3/t22-/m0/s1
InChIKeyQUPAJUPLVAOTRG-QFIPXVFZSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.49
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
diethyl 2-oxospiro[1H-indole-3,3'-5,6,7,8-tetrahydropyrrolizine]-1',2'-dicarboxylate
CID 171349176
2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate
CID 171351651
CID 177644499
CID 177644499
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)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135027470
diethyl (2R)-7-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135027472
CID 135034209
CID 135034209
CID 135034381
CID 135034381
diethyl (2R)-6-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135043603

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
The IUPAC name of diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate (CID 122403719) is diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
The canonical SMILES for diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2cc(F)ccc2N[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
The InChIKey is QUPAJUPLVAOTRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-4-29-19(27)21(20(28)30-5-2)15-12-13(23)10-11-16(15)24-22(21)14-8-6-7-9-17(14)25(3)18(22)26/h6-12,24H,4-5H2,1-3H3/t22-/m0/s1.
What are the key properties of diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate?
diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate is sourced from PubChem (CID 122403719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).