methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate

C23H17FN2O5 — CID 57407613

IUPACmethyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@]12C(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C23H17FN2O5/c1-25-17-9-8-12(24)10-15(17)23(22(25)30)16(21(29)31-2)11-14-18(23)20(28)26(19(14)27)13-6-4-3-5-7-13/h3-11,14,18H,1-2H3/t14-,18+,23+/m0/s1
InChIKeyBHLRAHRSTZFKMK-FPULEUEGSA-N
MW420.40 g/mol
LogP1.96
Rot. Bonds2

About methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate

methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate (PubChem CID 57407613) has the molecular formula C23H17FN2O5 and a molecular weight of 420.40 g/mol. Its IUPAC name is methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
PubChem CID57407613
Molecular FormulaC23H17FN2O5
Molecular Weight420.40 g/mol
Exact Mass420.11
IUPAC Namemethyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@]12C(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C23H17FN2O5/c1-25-17-9-8-12(24)10-15(17)23(22(25)30)16(21(29)31-2)11-14-18(23)20(28)26(19(14)27)13-6-4-3-5-7-13/h3-11,14,18H,1-2H3/t14-,18+,23+/m0/s1
InChIKeyBHLRAHRSTZFKMK-FPULEUEGSA-N
XLogP1.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate with MolForge

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Related Compounds

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CID 162948062
1',13-Diacetylspiro[4-oxa-13-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1,8(15),9,11-tetraene-7,3'-indole]-2',3,5,14-tetrone
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methyl (3aS,4R,6aS)-1'-methyl-1,2',3-trioxo-2-phenyl-5'-(trifluoromethoxy)spiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
CID 57408761
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
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ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
The IUPAC name of 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) is methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate is COC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@]12C(=O)N(C)c1ccc(F)cc12.
What is the InChIKey of methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
The InChIKey is BHLRAHRSTZFKMK-FPULEUEGSA-N. The full InChI is InChI=1S/C23H17FN2O5/c1-25-17-9-8-12(24)10-15(17)23(22(25)30)16(21(29)31-2)11-14-18(23)20(28)26(19(14)27)13-6-4-3-5-7-13/h3-11,14,18H,1-2H3/t14-,18+,23+/m0/s1.
What are the key properties of methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate?
methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate has a molecular weight of 420.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 57407613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).