(3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C24H20BrN3O5 — CID 6576328

IUPAC(3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20BrN3O5/c25-12-3-5-15-14(10-12)24(23(31)26-15)20-19(16-2-1-7-27(16)24)21(29)28(22(20)30)13-4-6-17-18(11-13)33-9-8-32-17/h3-6,10-11,16,19-20H,1-2,7-9H2,(H,26,31)/t16-,19+,20+,24-/m1/s1
InChIKeyKNXKVPINDROMLS-VUYBDXIFSA-N
MW510.34 g/mol
LogP2.65
Rot. Bonds1

About (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 6576328) has the molecular formula C24H20BrN3O5 and a molecular weight of 510.34 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name(3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID6576328
Molecular FormulaC24H20BrN3O5
Molecular Weight510.34 g/mol
Exact Mass509.06
IUPAC Name(3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESO=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20BrN3O5/c25-12-3-5-15-14(10-12)24(23(31)26-15)20-19(16-2-1-7-27(16)24)21(29)28(22(20)30)13-4-6-17-18(11-13)33-9-8-32-17/h3-6,10-11,16,19-20H,1-2,7-9H2,(H,26,31)/t16-,19+,20+,24-/m1/s1
InChIKeyKNXKVPINDROMLS-VUYBDXIFSA-N
XLogP2.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

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Related Compounds

5-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4668080
(3S,3'aR,8'aS,8'bR)-5-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 40907170
(3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26898382
(3R,3'aS,8'aS,8'bS)-5-bromo-2'-(3-chloro-4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100845975
7-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4836534
(3R,3'aS,8'aR,8'bS)-2'-(4-bromophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 162925447
2'-(3-bromophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3250226
(3S,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769541
(3S,3'aS,8'aS,8'bS)-5-bromo-2'-(2-methoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124773347
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(3-chloro-4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51554224
(3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769596
(3S,3'aR,8'aR,8'bR)-5-chloro-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6586918

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 6576328) is (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.
What is the SMILES notation for (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is KNXKVPINDROMLS-VUYBDXIFSA-N. The full InChI is InChI=1S/C24H20BrN3O5/c25-12-3-5-15-14(10-12)24(23(31)26-15)20-19(16-2-1-7-27(16)24)21(29)28(22(20)30)13-4-6-17-18(11-13)33-9-8-32-17/h3-6,10-11,16,19-20H,1-2,7-9H2,(H,26,31)/t16-,19+,20+,24-/m1/s1.
What are the key properties of (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 510.34 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aR,8'bR)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 6576328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).