7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C23H19ClFN3O3 — CID 4892098

IUPAC7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(Cl)c2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2CCCN21
InChIInChI=1S/C23H19ClFN3O3/c1-11-9-14-19(15(24)10-11)26-22(31)23(14)18-17(16-3-2-8-27(16)23)20(29)28(21(18)30)13-6-4-12(25)5-7-13/h4-7,9-10,16-18H,2-3,8H2,1H3,(H,26,31)
InChIKeyKHHKVDWKRIGLCF-UHFFFAOYSA-N
MW439.87 g/mol
LogP3.22
Rot. Bonds1

About 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 4892098) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID4892098
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(Cl)c2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2CCCN21
InChIInChI=1S/C23H19ClFN3O3/c1-11-9-14-19(15(24)10-11)26-22(31)23(14)18-17(16-3-2-8-27(16)23)20(29)28(21(18)30)13-6-4-12(25)5-7-13/h4-7,9-10,16-18H,2-3,8H2,1H3,(H,26,31)
InChIKeyKHHKVDWKRIGLCF-UHFFFAOYSA-N
XLogP3.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-7-chloro-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124799128
(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195171
7-chloro-5-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 4859539
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
(3S,3'aS,8'aR,8'bS)-2'-(4-bromophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93052861
(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51705095
(3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769778
(3R,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6356523
(3S,3'aS,8'aS,8'bS)-7-chloro-2'-(5-chloro-2-methoxyphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124797003
(3R,3'aR,8'aR,8'bS)-5-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 93122409
(3R,3'aS,8'aR,8'bS)-5,7-dimethyl-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51671558
[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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 4892098) is 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[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 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1cc(Cl)c2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2CCCN21.
What is the InChIKey of 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is KHHKVDWKRIGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-11-9-14-19(15(24)10-11)26-22(31)23(14)18-17(16-3-2-8-27(16)23)20(29)28(21(18)30)13-6-4-12(25)5-7-13/h4-7,9-10,16-18H,2-3,8H2,1H3,(H,26,31).
What are the key properties of 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 439.87 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 4892098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).