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

C26H26N4O6 — CID 40824268

IUPACethyl 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
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H26N4O6/c1-4-36-24(34)14-6-8-15(9-7-14)30-22(32)19-17(11-18(27)31)29-26(20(19)23(30)33)16-10-5-12(2)13(3)21(16)28-25(26)35/h5-10,17,19-20,29H,4,11H2,1-3H3,(H2,27,31)(H,28,35)/t17-,19+,20-,26+/m0/s1
InChIKeyXCDFFUTZDOEVTN-VROSSTTESA-N
MW490.52 g/mol
LogP1.28
Rot. Bonds5

About 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

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 (PubChem CID 40824268) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID40824268
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1
InChIInChI=1S/C26H26N4O6/c1-4-36-24(34)14-6-8-15(9-7-14)30-22(32)19-17(11-18(27)31)29-26(20(19)23(30)33)16-10-5-12(2)13(3)21(16)28-25(26)35/h5-10,17,19-20,29H,4,11H2,1-3H3,(H2,27,31)(H,28,35)/t17-,19+,20-,26+/m0/s1
InChIKeyXCDFFUTZDOEVTN-VROSSTTESA-N
XLogP1.28
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl 4-[(1S,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 98170557
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
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
2-[(1S,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910526
2-[(1R,3R,3aS,6aS)-5-benzyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 162943824
3-[(1S,3R,3aR,6aR)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 6356794
3-[(1S,3R,3aR,6aS)-6'-chloro-5-(4-ethylphenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 51554732
ethyl 4-[(1R,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 98230865
ethyl 4-[(1S,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 98230868
2-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883467
2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is XCDFFUTZDOEVTN-VROSSTTESA-N. The full InChI is InChI=1S/C26H26N4O6/c1-4-36-24(34)14-6-8-15(9-7-14)30-22(32)19-17(11-18(27)31)29-26(20(19)23(30)33)16-10-5-12(2)13(3)21(16)28-25(26)35/h5-10,17,19-20,29H,4,11H2,1-3H3,(H2,27,31)(H,28,35)/t17-,19+,20-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.52 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40824268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).