N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide

C21H20BrN3O3 — CID 92509522

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O3/c1-13(14-6-8-16(22)9-7-14)23-18(26)12-25-19(27)21(24-20(25)28)11-10-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,28)/t13-,21-/m0/s1
InChIKeyCBMSBYJINSVYPT-ZSEKCTLFSA-N
MW442.31 g/mol
LogP3.02
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 92509522) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
PubChem CID92509522
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O3/c1-13(14-6-8-16(22)9-7-14)23-18(26)12-25-19(27)21(24-20(25)28)11-10-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,28)/t13-,21-/m0/s1
InChIKeyCBMSBYJINSVYPT-ZSEKCTLFSA-N
XLogP3.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 40777905
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 17440300
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18097547
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7168298
(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid
CID 119238616
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 46452061
N-(1-cyclopropylethyl)-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 17395661
N-[(1R)-1-cyano-2-methylpropyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 95320994
N-(4-bromophenyl)-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetamide
CID 3356130
2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 41218827
2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 2706180
N-(4-bromo-2-methylphenyl)-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 51447053

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (CID 92509522) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is C[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?
The InChIKey is CBMSBYJINSVYPT-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-13(14-6-8-16(22)9-7-14)23-18(26)12-25-19(27)21(24-20(25)28)11-10-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,28)/t13-,21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 442.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 92509522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).