2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid

C20H14ClF2N3O5 — CID 67497152

IUPAC2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCN1C(=O)N(Cc2cc(F)ccc2F)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C20H14ClF2N3O5/c1-24-19(31)26(8-10-6-12(22)3-4-14(10)23)18(30)20(24)13-7-11(21)2-5-15(13)25(17(20)29)9-16(27)28/h2-7H,8-9H2,1H3,(H,27,28)
InChIKeyYVLCOFIFKUMSFF-UHFFFAOYSA-N
MW449.80 g/mol
LogP2.34
Rot. Bonds4

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

2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (PubChem CID 67497152) has the molecular formula C20H14ClF2N3O5 and a molecular weight of 449.80 g/mol. Its IUPAC name is 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
PubChem CID67497152
Molecular FormulaC20H14ClF2N3O5
Molecular Weight449.80 g/mol
Exact Mass449.06
IUPAC Name2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCN1C(=O)N(Cc2cc(F)ccc2F)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C20H14ClF2N3O5/c1-24-19(31)26(8-10-6-12(22)3-4-14(10)23)18(30)20(24)13-7-11(21)2-5-15(13)25(17(20)29)9-16(27)28/h2-7H,8-9H2,1H3,(H,27,28)
InChIKeyYVLCOFIFKUMSFF-UHFFFAOYSA-N
XLogP2.34
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (CID 67497152) is 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is CN1C(=O)N(Cc2cc(F)ccc2F)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12.
What is the InChIKey of 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is YVLCOFIFKUMSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O5/c1-24-19(31)26(8-10-6-12(22)3-4-14(10)23)18(30)20(24)13-7-11(21)2-5-15(13)25(17(20)29)9-16(27)28/h2-7H,8-9H2,1H3,(H,27,28).
What are the key properties of 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 449.80 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-chloro-1-[(2,5-difluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 67497152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).