tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate

C23H22ClN3O5 — CID 58017107

IUPACtert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C2(NC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C23H22ClN3O5/c1-22(2,3)32-18(28)13-26-17-10-9-15(24)11-16(17)23(19(26)29)20(30)27(21(31)25-23)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,25,31)
InChIKeyLJLCEWFCCFAYOF-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate

tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate (PubChem CID 58017107) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
PubChem CID58017107
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Nametert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C2(NC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C23H22ClN3O5/c1-22(2,3)32-18(28)13-26-17-10-9-15(24)11-16(17)23(19(26)29)20(30)27(21(31)25-23)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,25,31)
InChIKeyLJLCEWFCCFAYOF-UHFFFAOYSA-N
XLogP2.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
tert-butyl 2-(5-chloro-2,2'-dioxospiro[indole-3,4'-pyrrolidine]-1-yl)acetate
CID 24827314
tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate
CID 24828993
3'-benzyl-5-chlorospiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 58017128
tert-butyl 2-(2,2',5'-trioxospiro[1H-indole-3,4'-imidazolidine]-1'-yl)acetate
CID 118958382
2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 67497807
tert-butyl 2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate
CID 40857312
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
CID 138963138
CID 138963138
tert-butyl 2-[5'-chloro-3-methyl-2,2',5-trioxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[imidazolidine-4,3'-indole]-1'-yl]acetate
CID 131740397
tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
CID 97489697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate?
The IUPAC name of tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate (CID 58017107) is tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)C2(NC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate?
The InChIKey is LJLCEWFCCFAYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-22(2,3)32-18(28)13-26-17-10-9-15(24)11-16(17)23(19(26)29)20(30)27(21(31)25-23)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,25,31).
What are the key properties of tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate?
tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate has a molecular weight of 455.90 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate is sourced from PubChem (CID 58017107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).