2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid

C21H18N2O6 — CID 24776279

IUPAC2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid
SMILESCOc1ccc2c(c1)C1(CC(=O)N(Cc3ccccc3)C1=O)C(=O)N2CC(=O)O
InChIInChI=1S/C21H18N2O6/c1-29-14-7-8-16-15(9-14)21(19(27)22(16)12-18(25)26)10-17(24)23(20(21)28)11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,25,26)
InChIKeyGNNMQIXVBVKSKB-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.32
Rot. Bonds5

About 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid

2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid (PubChem CID 24776279) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid
PubChem CID24776279
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid
SMILESCOc1ccc2c(c1)C1(CC(=O)N(Cc3ccccc3)C1=O)C(=O)N2CC(=O)O
InChIInChI=1S/C21H18N2O6/c1-29-14-7-8-16-15(9-14)21(19(27)22(16)12-18(25)26)10-17(24)23(20(21)28)11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,25,26)
InChIKeyGNNMQIXVBVKSKB-UHFFFAOYSA-N
XLogP1.32
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid?
The IUPAC name of 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid (CID 24776279) is 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid.
What is the SMILES notation for 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid?
The canonical SMILES for 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid is COc1ccc2c(c1)C1(CC(=O)N(Cc3ccccc3)C1=O)C(=O)N2CC(=O)O.
What is the InChIKey of 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid?
The InChIKey is GNNMQIXVBVKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-29-14-7-8-16-15(9-14)21(19(27)22(16)12-18(25)26)10-17(24)23(20(21)28)11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,25,26).
What are the key properties of 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid?
2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid has a molecular weight of 394.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-benzyl-5-methoxy-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl)acetic acid is sourced from PubChem (CID 24776279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).