2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C21H16ClFN2O6 — CID 15949851

IUPAC2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cc1F
InChIInChI=1S/C21H16ClFN2O6/c1-31-16-5-2-11(6-14(16)23)9-25-17(26)8-21(20(25)30)13-7-12(22)3-4-15(13)24(19(21)29)10-18(27)28/h2-7H,8-10H2,1H3,(H,27,28)
InChIKeyGKGDSCNLTJTSRM-UHFFFAOYSA-N
MW446.82 g/mol
LogP2.12
Rot. Bonds5

About 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 15949851) has the molecular formula C21H16ClFN2O6 and a molecular weight of 446.82 g/mol. Its IUPAC name is 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID15949851
Molecular FormulaC21H16ClFN2O6
Molecular Weight446.82 g/mol
Exact Mass446.07
IUPAC Name2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESCOc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cc1F
InChIInChI=1S/C21H16ClFN2O6/c1-31-16-5-2-11(6-14(16)23)9-25-17(26)8-21(20(25)30)13-7-12(22)3-4-15(13)24(19(21)29)10-18(27)28/h2-7H,8-10H2,1H3,(H,27,28)
InChIKeyGKGDSCNLTJTSRM-UHFFFAOYSA-N
XLogP2.12
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 52.12
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-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 15949851) is 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is COc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cc1F.
What is the InChIKey of 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is GKGDSCNLTJTSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O6/c1-31-16-5-2-11(6-14(16)23)9-25-17(26)8-21(20(25)30)13-7-12(22)3-4-15(13)24(19(21)29)10-18(27)28/h2-7H,8-10H2,1H3,(H,27,28).
What are the key properties of 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 446.82 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1'-[(3-fluoro-4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 15949851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).