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

C12H8ClN3O5 — CID 67497807

IUPAC2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2(NC(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H8ClN3O5/c13-5-1-2-7-6(3-5)12(9(19)14-11(21)15-12)10(20)16(7)4-8(17)18/h1-3H,4H2,(H,17,18)(H2,14,15,19,21)
InChIKeyBCLPILJCUWPSEL-UHFFFAOYSA-N
MW309.67 g/mol
LogP-0.19
Rot. Bonds2

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

2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid (PubChem CID 67497807) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid.

Molecular Properties

Compound Name2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
PubChem CID67497807
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
SMILESO=C(O)CN1C(=O)C2(NC(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H8ClN3O5/c13-5-1-2-7-6(3-5)12(9(19)14-11(21)15-12)10(20)16(7)4-8(17)18/h1-3H,4H2,(H,17,18)(H2,14,15,19,21)
InChIKeyBCLPILJCUWPSEL-UHFFFAOYSA-N
XLogP-0.19
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
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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Related Compounds

2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 160820013
2-(5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 147100074
2-(2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetamide
CID 143523228
tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
CID 58017107
5'-methyl-1'-(2-phenylethyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24820885
1'-[(4-tert-butylphenyl)methyl]-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24750578
1'-(cyclopropylmethyl)-5'-fluorospiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24820816
1'-[(2-chloro-1,3-thiazol-5-yl)methyl]-5'-fluorospiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24820824
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
5'-fluoro-1'-(2-pyrrol-1-ylethyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24820818
3'-benzyl-5-chlorospiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 58017128
1'-[(4-ethenylphenyl)methyl]-5'-methylspiro[imidazolidine-5,3'-indole]-2,2',4-trione
CID 24750738

Frequently Asked Questions

What is the IUPAC name of 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid?
The IUPAC name of 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid (CID 67497807) is 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid.
What is the SMILES notation for 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid?
The canonical SMILES for 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid is O=C(O)CN1C(=O)C2(NC(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid?
The InChIKey is BCLPILJCUWPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c13-5-1-2-7-6(3-5)12(9(19)14-11(21)15-12)10(20)16(7)4-8(17)18/h1-3H,4H2,(H,17,18)(H2,14,15,19,21).
What are the key properties of 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid?
2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid has a molecular weight of 309.67 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid is sourced from PubChem (CID 67497807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).