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

C24H23FN4O4 — CID 51554974

IUPAC3-[(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
SMILESNC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H23FN4O4/c25-14-6-7-16-15(12-14)24(23(33)27-16)20-19(17(28-24)8-9-18(26)30)21(31)29(22(20)32)11-10-13-4-2-1-3-5-13/h1-7,12,17,19-20,28H,8-11H2,(H2,26,30)(H,27,33)/t17-,19+,20-,24+/m0/s1
InChIKeyHORZZVNURILUKR-QLBZUPSYSA-N
MW450.47 g/mol
LogP1.05
Rot. Bonds6

About 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

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 (PubChem CID 51554974) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID51554974
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name3-[(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
SMILESNC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C24H23FN4O4/c25-14-6-7-16-15(12-14)24(23(33)27-16)20-19(17(28-24)8-9-18(26)30)21(31)29(22(20)32)11-10-13-4-2-1-3-5-13/h1-7,12,17,19-20,28H,8-11H2,(H2,26,30)(H,27,33)/t17-,19+,20-,24+/m0/s1
InChIKeyHORZZVNURILUKR-QLBZUPSYSA-N
XLogP1.05
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is HORZZVNURILUKR-QLBZUPSYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c25-14-6-7-16-15(12-14)24(23(33)27-16)20-19(17(28-24)8-9-18(26)30)21(31)29(22(20)32)11-10-13-4-2-1-3-5-13/h1-7,12,17,19-20,28H,8-11H2,(H2,26,30)(H,27,33)/t17-,19+,20-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.47 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51554974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).