3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C23H20ClFN4O4 — CID 51554981

IUPAC3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESNC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21
InChIInChI=1S/C23H20ClFN4O4/c24-14-4-2-1-3-11(14)10-29-20(31)18-16(7-8-17(26)30)28-23(19(18)21(29)32)13-9-12(25)5-6-15(13)27-22(23)33/h1-6,9,16,18-19,28H,7-8,10H2,(H2,26,30)(H,27,33)/t16-,18-,19+,23+/m1/s1
InChIKeyPGTOZFXSRUKCPY-NZQNYPKQSA-N
MW470.89 g/mol
LogP1.67
Rot. Bonds5

About 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 51554981) has the molecular formula C23H20ClFN4O4 and a molecular weight of 470.89 g/mol. Its IUPAC name is 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

Compound Name3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
PubChem CID51554981
Molecular FormulaC23H20ClFN4O4
Molecular Weight470.89 g/mol
Exact Mass470.12
IUPAC Name3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
SMILESNC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21
InChIInChI=1S/C23H20ClFN4O4/c24-14-4-2-1-3-11(14)10-29-20(31)18-16(7-8-17(26)30)28-23(19(18)21(29)32)13-9-12(25)5-6-15(13)27-22(23)33/h1-6,9,16,18-19,28H,7-8,10H2,(H2,26,30)(H,27,33)/t16-,18-,19+,23+/m1/s1
InChIKeyPGTOZFXSRUKCPY-NZQNYPKQSA-N
XLogP1.67
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3S,3aR,6aR)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 6572941
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,3S,3aR,6aS)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 40824892
3-[(1S,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 40824896
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
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
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
3-[5'-chloro-5-[(4-fluorophenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 4908199
3-[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]propanoic acid
CID 4902071
3-[(1S,3S,3aR,6aR)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 6573769
3-[(1S,3S,3aR,6aS)-5'-chloro-5-[(4-methoxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 29094040

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The IUPAC name of 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 51554981) is 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.
What is the SMILES notation for 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The canonical SMILES for 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21.
What is the InChIKey of 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
The InChIKey is PGTOZFXSRUKCPY-NZQNYPKQSA-N. The full InChI is InChI=1S/C23H20ClFN4O4/c24-14-4-2-1-3-11(14)10-29-20(31)18-16(7-8-17(26)30)28-23(19(18)21(29)32)13-9-12(25)5-6-15(13)27-22(23)33/h1-6,9,16,18-19,28H,7-8,10H2,(H2,26,30)(H,27,33)/t16-,18-,19+,23+/m1/s1.
What are the key properties of 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?
3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 470.89 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,3aR,6aS)-5-[(2-chlorophenyl)methyl]-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 51554981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).