1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C23H22ClN3O5 — CID 44667197

IUPAC1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)C2C(C(O)c3ccc(Cl)cc3)NC3(C(=O)Nc4ccccc43)C2C1=O
InChIInChI=1S/C23H22ClN3O5/c1-32-11-10-27-20(29)16-17(21(27)30)23(14-4-2-3-5-15(14)25-22(23)31)26-18(16)19(28)12-6-8-13(24)9-7-12/h2-9,16-19,26,28H,10-11H2,1H3,(H,25,31)
InChIKeyKEECINBCUAKNDE-UHFFFAOYSA-N
MW455.90 g/mol
LogP1.44
Rot. Bonds5

About 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 44667197) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID44667197
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)C2C(C(O)c3ccc(Cl)cc3)NC3(C(=O)Nc4ccccc43)C2C1=O
InChIInChI=1S/C23H22ClN3O5/c1-32-11-10-27-20(29)16-17(21(27)30)23(14-4-2-3-5-15(14)25-22(23)31)26-18(16)19(28)12-6-8-13(24)9-7-12/h2-9,16-19,26,28H,10-11H2,1H3,(H,25,31)
InChIKeyKEECINBCUAKNDE-UHFFFAOYSA-N
XLogP1.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 44667197) is 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCN1C(=O)C2C(C(O)c3ccc(Cl)cc3)NC3(C(=O)Nc4ccccc43)C2C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KEECINBCUAKNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-32-11-10-27-20(29)16-17(21(27)30)23(14-4-2-3-5-15(14)25-22(23)31)26-18(16)19(28)12-6-8-13(24)9-7-12/h2-9,16-19,26,28H,10-11H2,1H3,(H,25,31).
What are the key properties of 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 455.90 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-hydroxymethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 44667197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).