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

C14H12ClN3O5 — CID 160820013

IUPAC2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCCN1C(=O)N[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C14H12ClN3O5/c1-2-17-11(21)14(16-13(17)23)8-5-7(15)3-4-9(8)18(12(14)22)6-10(19)20/h3-5H,2,6H2,1H3,(H,16,23)(H,19,20)/t14-/m0/s1
InChIKeyVPXYNEAKKJLNNQ-AWEZNQCLSA-N
MW337.72 g/mol
LogP0.54
Rot. Bonds3

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

2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (PubChem CID 160820013) has the molecular formula C14H12ClN3O5 and a molecular weight of 337.72 g/mol. Its IUPAC name is 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
PubChem CID160820013
Molecular FormulaC14H12ClN3O5
Molecular Weight337.72 g/mol
Exact Mass337.05
IUPAC Name2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCCN1C(=O)N[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C14H12ClN3O5/c1-2-17-11(21)14(16-13(17)23)8-5-7(15)3-4-9(8)18(12(14)22)6-10(19)20/h3-5H,2,6H2,1H3,(H,16,23)(H,19,20)/t14-/m0/s1
InChIKeyVPXYNEAKKJLNNQ-AWEZNQCLSA-N
XLogP0.54
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 50.54
H-Bond Donors ≤ 52
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-(5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 147100074
2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 67497807
tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
CID 58017107
2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902823
2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902747
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
3'-benzyl-5-chlorospiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 58017128
2-[(3S)-5-chloro-1'-[(3-chlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949678
2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 88982642
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 88982641
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53057389
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-(2,4-difluorophenyl)acetamide
CID 53057392

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (CID 160820013) is 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is CCN1C(=O)N[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12.
What is the InChIKey of 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is VPXYNEAKKJLNNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12ClN3O5/c1-2-17-11(21)14(16-13(17)23)8-5-7(15)3-4-9(8)18(12(14)22)6-10(19)20/h3-5H,2,6H2,1H3,(H,16,23)(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 337.72 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 160820013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).