2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid

C23H21F2N3O4 — CID 177267722

IUPAC2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)C1(CCN(CCOc3cc(F)c(C(=O)O)c(F)c3)CC1)C(=O)N2C
InChIInChI=1S/C23H21F2N3O4/c1-26-14-3-4-19-16(11-14)23(22(31)27(19)2)5-7-28(8-6-23)9-10-32-15-12-17(24)20(21(29)30)18(25)13-15/h3-4,11-13H,5-10H2,2H3,(H,29,30)
InChIKeyHSDQBBGKZZPTHB-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.60
Rot. Bonds5

About 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid

2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid (PubChem CID 177267722) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid
PubChem CID177267722
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid
SMILES[C-]#[N+]c1ccc2c(c1)C1(CCN(CCOc3cc(F)c(C(=O)O)c(F)c3)CC1)C(=O)N2C
InChIInChI=1S/C23H21F2N3O4/c1-26-14-3-4-19-16(11-14)23(22(31)27(19)2)5-7-28(8-6-23)9-10-32-15-12-17(24)20(21(29)30)18(25)13-15/h3-4,11-13H,5-10H2,2H3,(H,29,30)
InChIKeyHSDQBBGKZZPTHB-UHFFFAOYSA-N
XLogP3.60
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid (CID 177267722) is 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid is [C-]#[N+]c1ccc2c(c1)C1(CCN(CCOc3cc(F)c(C(=O)O)c(F)c3)CC1)C(=O)N2C.
What is the InChIKey of 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid?
The InChIKey is HSDQBBGKZZPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-26-14-3-4-19-16(11-14)23(22(31)27(19)2)5-7-28(8-6-23)9-10-32-15-12-17(24)20(21(29)30)18(25)13-15/h3-4,11-13H,5-10H2,2H3,(H,29,30).
What are the key properties of 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid?
2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid has a molecular weight of 441.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-(5-isocyano-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)ethoxy]benzoic acid is sourced from PubChem (CID 177267722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).