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

C25H22ClN3O5 — CID 4836534

IUPAC7-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
SMILESCc1cc(Cl)c2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C2C2CCCN21
InChIInChI=1S/C25H22ClN3O5/c1-12-9-14-21(15(26)10-12)27-24(32)25(14)20-19(16-3-2-6-28(16)25)22(30)29(23(20)31)13-4-5-17-18(11-13)34-8-7-33-17/h4-5,9-11,16,19-20H,2-3,6-8H2,1H3,(H,27,32)
InChIKeyMDTOGXSDUDCCGZ-UHFFFAOYSA-N
MW479.92 g/mol
LogP2.85
Rot. Bonds1

About 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

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 (PubChem CID 4836534) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID4836534
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name7-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
SMILESCc1cc(Cl)c2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C2C2CCCN21
InChIInChI=1S/C25H22ClN3O5/c1-12-9-14-21(15(26)10-12)27-24(32)25(14)20-19(16-3-2-6-28(16)25)22(30)29(23(20)31)13-4-5-17-18(11-13)34-8-7-33-17/h4-5,9-11,16,19-20H,2-3,6-8H2,1H3,(H,27,32)
InChIKeyMDTOGXSDUDCCGZ-UHFFFAOYSA-N
XLogP2.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)c2c(c1)C1(C(=O)N2)C2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)C2C2CCCN21.
What is the InChIKey of 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?
The InChIKey is MDTOGXSDUDCCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-12-9-14-21(15(26)10-12)27-24(32)25(14)20-19(16-3-2-6-28(16)25)22(30)29(23(20)31)13-4-5-17-18(11-13)34-8-7-33-17/h4-5,9-11,16,19-20H,2-3,6-8H2,1H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 479.92 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4836534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).