2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C25H17F3N2O6 — CID 15949110

IUPAC2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3cccc4ccccc34)C2=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C25H17F3N2O6/c26-25(27,28)36-16-8-9-19-18(10-16)24(22(34)29(19)13-21(32)33)11-20(31)30(23(24)35)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-10H,11-13H2,(H,32,33)
InChIKeyVPIOMNUUAVOVBL-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.37
Rot. Bonds5

About 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 15949110) has the molecular formula C25H17F3N2O6 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID15949110
Molecular FormulaC25H17F3N2O6
Molecular Weight498.41 g/mol
Exact Mass498.10
IUPAC Name2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3cccc4ccccc34)C2=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C25H17F3N2O6/c26-25(27,28)36-16-8-9-19-18(10-16)24(22(34)29(19)13-21(32)33)11-20(31)30(23(24)35)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-10H,11-13H2,(H,32,33)
InChIKeyVPIOMNUUAVOVBL-UHFFFAOYSA-N
XLogP3.37
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.37
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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Related Compounds

2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949301
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
2-[(3S)-5-chloro-1'-[(3-chlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949678
2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15950022
2-[3-(naphthalen-1-ylmethyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10828885
2-(naphthalen-1-ylmethoxy)-4-(trifluoromethoxy)benzoic acid
CID 46202947
2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 58017100
2-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4844198
methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770273
ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate
CID 102337247
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 29445600
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 2914470

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 15949110) is 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cccc4ccccc34)C2=O)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is VPIOMNUUAVOVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O6/c26-25(27,28)36-16-8-9-19-18(10-16)24(22(34)29(19)13-21(32)33)11-20(31)30(23(24)35)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-10H,11-13H2,(H,32,33).
What are the key properties of 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 498.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 15949110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).