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
SMILESC1C(=O)N(C(=O)C12C3=C(C=CC(=C3)OC(F)(F)F)N(C2=O)CC(=O)O)CC4=CC=CC5=CC=CC=C54
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
MW498.40 g/mol
LogP3.50
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 498.40 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 Weight498.40 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
SMILESC1C(=O)N(C(=O)C12C3=C(C=CC(=C3)OC(F)(F)F)N(C2=O)CC(=O)O)CC4=CC=CC5=CC=CC=C54
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
XLogP3.50
TPSA104.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity941

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-{1''-Benzyl-5-methoxy-1,2-dihydrospiro[indole-3,3''-pyrrolidine]-2,2'',5''-trione}acetic acid
CID 24776279
Indoline-1-acetic acid, 5-methoxy-3,3-diphenyl-2-oxo-
CID 36278
(3S)-3-fluoro-5-methoxy-1-methyl-3-naphthalen-1-ylindol-2-one
CID 135063531
benzyl (3R)-1-benzyl-5-methoxy-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 10694495
1-Benzyl-5-fluoro-1'-[2-(3-methoxyphenyl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 132456420
2-[1'-Benzyl-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949009
2-[1'-[(4-Methoxyphenyl)methyl]-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949010
2-[1'-[(3-Fluorophenyl)methyl]-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949011
2-[1'-[(2-Fluorophenyl)methyl]-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949108
2-[2,2',5'-Trioxo-5-(trifluoromethoxy)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949109
2-[1'-[(4-Chlorophenyl)methyl]-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949111
2-[1'-[(4-Fluorophenyl)methyl]-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949112

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 C1C(=O)N(C(=O)C12C3=C(C=CC(=C3)OC(F)(F)F)N(C2=O)CC(=O)O)CC4=CC=CC5=CC=CC=C54.
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 498.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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).