[4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate

C25H22ClN3O5 — CID 51554333

IUPAC[4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(=O)Nc4c2ccc(Cl)c4C)N2CCC[C@@H]32)cc1
InChIInChI=1S/C25H22ClN3O5/c1-12-17(26)10-9-16-21(12)27-24(33)25(16)20-19(18-4-3-11-28(18)25)22(31)29(23(20)32)14-5-7-15(8-6-14)34-13(2)30/h5-10,18-20H,3-4,11H2,1-2H3,(H,27,33)/t18-,19+,20-,25-/m0/s1
InChIKeyYKXRKFZTQYQNBK-ZDQHKECQSA-N
MW479.92 g/mol
LogP3.00
Rot. Bonds2

About [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate

[4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate (PubChem CID 51554333) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
PubChem CID51554333
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name[4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(=O)Nc4c2ccc(Cl)c4C)N2CCC[C@@H]32)cc1
InChIInChI=1S/C25H22ClN3O5/c1-12-17(26)10-9-16-21(12)27-24(33)25(16)20-19(18-4-3-11-28(18)25)22(31)29(23(20)32)14-5-7-15(8-6-14)34-13(2)30/h5-10,18-20H,3-4,11H2,1-2H3,(H,27,33)/t18-,19+,20-,25-/m0/s1
InChIKeyYKXRKFZTQYQNBK-ZDQHKECQSA-N
XLogP3.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate with MolForge

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Related Compounds

[4-(7-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)phenyl] acetate
CID 4888097
2'-(4-acetylphenyl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3980017
(3S,3'aR,8'aR,8'bS)-6-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41034911
[4-[(3R,3'aS,8'aR,8'bS)-5,7-dimethyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
CID 163024760
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(3,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195376
6-chloro-2'-(3,4-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4304392
(3S,3'aS,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93116902
[4-[(3S,3'aR,8'aS,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
CID 41020564
2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5013136
(3R,3'aR,8'aR,8'bS)-2'-(1,3-benzodioxol-5-yl)-6-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51705077
(3S,3'aS,8'aR,8'bS)-6-chloro-7-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032510
(3R,3'aR,8'aS,8'bR)-6-chloro-2'-(3-chlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859800

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate?
The IUPAC name of [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate (CID 51554333) is [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate?
The canonical SMILES for [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(=O)Nc4c2ccc(Cl)c4C)N2CCC[C@@H]32)cc1.
What is the InChIKey of [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate?
The InChIKey is YKXRKFZTQYQNBK-ZDQHKECQSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-12-17(26)10-9-16-21(12)27-24(33)25(16)20-19(18-4-3-11-28(18)25)22(31)29(23(20)32)14-5-7-15(8-6-14)34-13(2)30/h5-10,18-20H,3-4,11H2,1-2H3,(H,27,33)/t18-,19+,20-,25-/m0/s1.
What are the key properties of [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate?
[4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate has a molecular weight of 479.92 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,3'aR,8'aS,8'bS)-6-chloro-7-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate is sourced from PubChem (CID 51554333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).