1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C23H22BrN3O4 — CID 4916559

IUPAC1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCOc1ccccc1N1C(=O)C2C(C)NC3(C(=O)N(CCBr)c4ccccc43)C2C1=O
InChIInChI=1S/C23H22BrN3O4/c1-13-18-19(21(29)27(20(18)28)16-9-5-6-10-17(16)31-2)23(25-13)14-7-3-4-8-15(14)26(12-11-24)22(23)30/h3-10,13,18-19,25H,11-12H2,1-2H3
InChIKeyBAJDQFMCYKCPHL-UHFFFAOYSA-N
MW484.35 g/mol
LogP2.43
Rot. Bonds4

About 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 4916559) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID4916559
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCOc1ccccc1N1C(=O)C2C(C)NC3(C(=O)N(CCBr)c4ccccc43)C2C1=O
InChIInChI=1S/C23H22BrN3O4/c1-13-18-19(21(29)27(20(18)28)16-9-5-6-10-17(16)31-2)23(25-13)14-7-3-4-8-15(14)26(12-11-24)22(23)30/h3-10,13,18-19,25H,11-12H2,1-2H3
InChIKeyBAJDQFMCYKCPHL-UHFFFAOYSA-N
XLogP2.43
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 4916559) is 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is COc1ccccc1N1C(=O)C2C(C)NC3(C(=O)N(CCBr)c4ccccc43)C2C1=O.
What is the InChIKey of 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is BAJDQFMCYKCPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-13-18-19(21(29)27(20(18)28)16-9-5-6-10-17(16)31-2)23(25-13)14-7-3-4-8-15(14)26(12-11-24)22(23)30/h3-10,13,18-19,25H,11-12H2,1-2H3.
What are the key properties of 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 484.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-bromoethyl)-5-(2-methoxyphenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 4916559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).