(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

C25H23N3O3 — CID 7353048

IUPAC(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
SMILESC=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12
InChIInChI=1S/C25H23N3O3/c1-2-14-26-18-12-7-6-11-17(18)25(24(26)31)21-20(19-13-8-15-27(19)25)22(29)28(23(21)30)16-9-4-3-5-10-16/h2-7,9-12,19-21H,1,8,13-15H2/t19-,20-,21+,25-/m1/s1
InChIKeyCEBPPLHARXWWJP-NAZDKBRTSA-N
MW413.48 g/mol
LogP2.70
Rot. Bonds3

About (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (PubChem CID 7353048) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.

Molecular Properties

Compound Name(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
PubChem CID7353048
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
SMILESC=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12
InChIInChI=1S/C25H23N3O3/c1-2-14-26-18-12-7-6-11-17(18)25(24(26)31)21-20(19-13-8-15-27(19)25)22(29)28(23(21)30)16-9-4-3-5-10-16/h2-7,9-12,19-21H,1,8,13-15H2/t19-,20-,21+,25-/m1/s1
InChIKeyCEBPPLHARXWWJP-NAZDKBRTSA-N
XLogP2.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 7353045
(3aR,4R,8aR,8bR)-2-(3-chlorophenyl)-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26314582
(3aS,4S,8aS,8bS)-1'-benzyl-2-(4-chlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124771144
(3aR,4R,8aR,8bR)-2-(3-bromophenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 6357940
(3aS,4R,8aR,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 41035053
(3aR,4R,8aS,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26897180
(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98076307
(3aR,4R,8aR,8bS)-1'-ethyl-2-(2-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98195779
(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 6354387
(3S,3'aR,8'bS)-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 101361956
(3aS,4R,8aR,8bS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98450560
2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 73399397

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The IUPAC name of (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (CID 7353048) is (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.
What is the SMILES notation for (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The canonical SMILES for (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is C=CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12.
What is the InChIKey of (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The InChIKey is CEBPPLHARXWWJP-NAZDKBRTSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-14-26-18-12-7-6-11-17(18)25(24(26)31)21-20(19-13-8-15-27(19)25)22(29)28(23(21)30)16-9-4-3-5-10-16/h2-7,9-12,19-21H,1,8,13-15H2/t19-,20-,21+,25-/m1/s1.
What are the key properties of (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione has a molecular weight of 413.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is sourced from PubChem (CID 7353048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).