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

C23H21ClN2O6 — CID 15949201

IUPAC4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid
SMILESCOc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CCCC(=O)O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C23H21ClN2O6/c1-32-16-7-4-14(5-8-16)13-26-19(27)12-23(22(26)31)17-11-15(24)6-9-18(17)25(21(23)30)10-2-3-20(28)29/h4-9,11H,2-3,10,12-13H2,1H3,(H,28,29)
InChIKeyNOLYCSGPQXLBPU-UHFFFAOYSA-N
MW456.88 g/mol
LogP2.76
Rot. Bonds7

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

4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid (PubChem CID 15949201) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid
PubChem CID15949201
Molecular FormulaC23H21ClN2O6
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC Name4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid
SMILESCOc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CCCC(=O)O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C23H21ClN2O6/c1-32-16-7-4-14(5-8-16)13-26-19(27)12-23(22(26)31)17-11-15(24)6-9-18(17)25(21(23)30)10-2-3-20(28)29/h4-9,11H,2-3,10,12-13H2,1H3,(H,28,29)
InChIKeyNOLYCSGPQXLBPU-UHFFFAOYSA-N
XLogP2.76
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 52.76
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 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid (CID 15949201) is 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid is COc1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CCCC(=O)O)c2ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
The InChIKey is NOLYCSGPQXLBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c1-32-16-7-4-14(5-8-16)13-26-19(27)12-23(22(26)31)17-11-15(24)6-9-18(17)25(21(23)30)10-2-3-20(28)29/h4-9,11H,2-3,10,12-13H2,1H3,(H,28,29).
What are the key properties of 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid?
4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid has a molecular weight of 456.88 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1'-[(4-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]butanoic acid is sourced from PubChem (CID 15949201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).