1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione

C22H21ClFN3O3 — CID 172893939

IUPAC1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESCC(C)CCN1C(=O)NC2(C1=O)C(=O)N(Cc1c(F)cccc1Cl)c1ccccc12
InChIInChI=1S/C22H21ClFN3O3/c1-13(2)10-11-26-19(28)22(25-21(26)30)15-6-3-4-9-18(15)27(20(22)29)12-14-16(23)7-5-8-17(14)24/h3-9,13H,10-12H2,1-2H3,(H,25,30)
InChIKeySTNFIPGQRRXFSI-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.82
Rot. Bonds5

About 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione

1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione (PubChem CID 172893939) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione.

Molecular Properties

Compound Name1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
PubChem CID172893939
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESCC(C)CCN1C(=O)NC2(C1=O)C(=O)N(Cc1c(F)cccc1Cl)c1ccccc12
InChIInChI=1S/C22H21ClFN3O3/c1-13(2)10-11-26-19(28)22(25-21(26)30)15-6-3-4-9-18(15)27(20(22)29)12-14-16(23)7-5-8-17(14)24/h3-9,13H,10-12H2,1-2H3,(H,25,30)
InChIKeySTNFIPGQRRXFSI-UHFFFAOYSA-N
XLogP3.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Spiro-oxindole, 5
CID 11526064
Spiro-oxindole, 7
CID 11620161
Spiro-oxindole, 6
CID 11663211
3-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 3606093
[5'-chloro-1-(5-chloro-2-fluorobenzyl)-2,2',5-trioxospiro[imidazolidine-4,3'-indol]-1'(2'H)-yl]acetic acid
CID 16093474
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902400
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902473
2-[5'-Chloro-1-[(2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 58017113
[5'-chloro-1-(2,5-difluorobenzyl)-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indol]-1'(2'H)-yl]acetic acid
CID 67497152
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 68011817
N-(2-chlorophenyl)-2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3627944
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 3956208

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The IUPAC name of 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione (CID 172893939) is 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione.
What is the SMILES notation for 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The canonical SMILES for 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione is CC(C)CCN1C(=O)NC2(C1=O)C(=O)N(Cc1c(F)cccc1Cl)c1ccccc12.
What is the InChIKey of 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The InChIKey is STNFIPGQRRXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-13(2)10-11-26-19(28)22(25-21(26)30)15-6-3-4-9-18(15)27(20(22)29)12-14-16(23)7-5-8-17(14)24/h3-9,13H,10-12H2,1-2H3,(H,25,30).
What are the key properties of 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione has a molecular weight of 429.88 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methylbutyl)spiro[imidazolidine-5,3'-indole]-2,2',4-trione is sourced from PubChem (CID 172893939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).