3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C26H28N4O4 — CID 26915770

IUPAC3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C26H28N4O4/c1-2-16-9-6-10-17-22(16)28-25(34)26(17)21-20(18(29-26)11-12-19(27)31)23(32)30(24(21)33)14-13-15-7-4-3-5-8-15/h3-10,18,20-21,29H,2,11-14H2,1H3,(H2,27,31)(H,28,34)/t18-,20-,21+,26-/m1/s1
InChIKeyKFXHRMAUVDSABR-VLMJQKPGSA-N
MW460.53 g/mol
LogP1.48
Rot. Bonds7

About 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 26915770) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID26915770
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESCCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C26H28N4O4/c1-2-16-9-6-10-17-22(16)28-25(34)26(17)21-20(18(29-26)11-12-19(27)31)23(32)30(24(21)33)14-13-15-7-4-3-5-8-15/h3-10,18,20-21,29H,2,11-14H2,1H3,(H2,27,31)(H,28,34)/t18-,20-,21+,26-/m1/s1
InChIKeyKFXHRMAUVDSABR-VLMJQKPGSA-N
XLogP1.48
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide with MolForge

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Related Compounds

3-[7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 4839765
3-[(1S,3S,3aR,6aS)-7'-chloro-5'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 26879939
7'-ethyl-1-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4892818
2-[(1R,3S,3aR,6aS)-7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 26883347
2-[(1R,3R,3aR,6aS)-7'-chloro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 40825722
3-(5-butyl-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
CID 4870532
3-[(1S,3R,3aR,6aS)-5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 41092194
3-[(1S,3S,3aR,6aS)-5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 51554974
3-[(1S,3R,3aR,6aS)-5-butyl-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 11910587
3-[(1R,3S,3aR,6aS)-5'-chloro-7'-methyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 26879810
2-[(1R,3R,3aS,6aS)-5',7'-dimethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 163081503
3-[(1S,3S,3aS,6aS)-5-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 163079807

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The IUPAC name of 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 26915770) is 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.
What is the SMILES notation for 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The canonical SMILES for 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is CCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is KFXHRMAUVDSABR-VLMJQKPGSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-2-16-9-6-10-17-22(16)28-25(34)26(17)21-20(18(29-26)11-12-19(27)31)23(32)30(24(21)33)14-13-15-7-4-3-5-8-15/h3-10,18,20-21,29H,2,11-14H2,1H3,(H2,27,31)(H,28,34)/t18-,20-,21+,26-/m1/s1.
What are the key properties of 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 460.53 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,3aR,6aS)-7'-ethyl-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 26915770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).