2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid

C22H19N3O5 — CID 3357069

IUPAC2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid
SMILESO=C(O)CC1NC2(C(=O)Nc3ccccc32)C2C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C22H19N3O5/c26-16(27)10-15-17-18(20(29)25(19(17)28)11-12-6-2-1-3-7-12)22(24-15)13-8-4-5-9-14(13)23-21(22)30/h1-9,15,17-18,24H,10-11H2,(H,23,30)(H,26,27)
InChIKeyYCZGLUZMJMOHOP-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.08
Rot. Bonds4

About 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid

2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid (PubChem CID 3357069) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid
PubChem CID3357069
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid
SMILESO=C(O)CC1NC2(C(=O)Nc3ccccc32)C2C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C22H19N3O5/c26-16(27)10-15-17-18(20(29)25(19(17)28)11-12-6-2-1-3-7-12)22(24-15)13-8-4-5-9-14(13)23-21(22)30/h1-9,15,17-18,24H,10-11H2,(H,23,30)(H,26,27)
InChIKeyYCZGLUZMJMOHOP-UHFFFAOYSA-N
XLogP1.08
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid?
The IUPAC name of 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid (CID 3357069) is 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid.
What is the SMILES notation for 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid?
The canonical SMILES for 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid is O=C(O)CC1NC2(C(=O)Nc3ccccc32)C2C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid?
The InChIKey is YCZGLUZMJMOHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c26-16(27)10-15-17-18(20(29)25(19(17)28)11-12-6-2-1-3-7-12)22(24-15)13-8-4-5-9-14(13)23-21(22)30/h1-9,15,17-18,24H,10-11H2,(H,23,30)(H,26,27).
What are the key properties of 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid?
2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid has a molecular weight of 405.41 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetic acid is sourced from PubChem (CID 3357069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).