ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

C24H21FN4O6 — CID 40978486

IUPACethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H21FN4O6/c1-2-35-22(33)11-3-6-13(7-4-11)29-20(31)18-16(10-17(26)30)28-24(19(18)21(29)32)14-9-12(25)5-8-15(14)27-23(24)34/h3-9,16,18-19,28H,2,10H2,1H3,(H2,26,30)(H,27,34)/t16-,18+,19-,24-/m0/s1
InChIKeyMDQTWHNXRPHRNC-DOGKRZLPSA-N
MW480.45 g/mol
LogP0.80
Rot. Bonds5

About ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (PubChem CID 40978486) has the molecular formula C24H21FN4O6 and a molecular weight of 480.45 g/mol. Its IUPAC name is ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
PubChem CID40978486
Molecular FormulaC24H21FN4O6
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Nameethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H21FN4O6/c1-2-35-22(33)11-3-6-13(7-4-11)29-20(31)18-16(10-17(26)30)28-24(19(18)21(29)32)14-9-12(25)5-8-15(14)27-23(24)34/h3-9,16,18-19,28H,2,10H2,1H3,(H2,26,30)(H,27,34)/t16-,18+,19-,24-/m0/s1
InChIKeyMDQTWHNXRPHRNC-DOGKRZLPSA-N
XLogP0.80
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 40824631
ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 40824268
ethyl 4-[(1S,3S,3aR,6aS)-1-(2-amino-2-oxoethyl)-6'-chloro-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 29094132
4-[(1S,3R,3aR,6aR)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzamide
CID 6354263
2-[(1R,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910033
(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29004946
2-[(1R,3S,3aR,6aS)-5'-fluoro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 41028897
ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 98072707
2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 40991097
ethyl 4-[(1R,3S,3aR,6aS)-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 98170610
2-[(1R,3S,3aR,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 29053000
(1R,3S,3aR,6aS)-5'-fluoro-5-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 29056856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?
The IUPAC name of ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (CID 40978486) is ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1.
What is the InChIKey of ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?
The InChIKey is MDQTWHNXRPHRNC-DOGKRZLPSA-N. The full InChI is InChI=1S/C24H21FN4O6/c1-2-35-22(33)11-3-6-13(7-4-11)29-20(31)18-16(10-17(26)30)28-24(19(18)21(29)32)14-9-12(25)5-8-15(14)27-23(24)34/h3-9,16,18-19,28H,2,10H2,1H3,(H2,26,30)(H,27,34)/t16-,18+,19-,24-/m0/s1.
What are the key properties of ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?
ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate has a molecular weight of 480.45 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,3R,3aR,6aS)-1-(2-amino-2-oxoethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is sourced from PubChem (CID 40978486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).