(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

C25H22ClN3O3 — CID 2110336

IUPAC(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-15-13-20(16(2)29(15)19-9-7-18(26)8-10-19)22(30)14-28-23(31)25(27-24(28)32)12-11-17-5-3-4-6-21(17)25/h3-10,13H,11-12,14H2,1-2H3,(H,27,32)/t25-/m0/s1
InChIKeyLZIQWVUWFSFFHW-VWLOTQADSA-N
MW447.92 g/mol
LogP4.32
Rot. Bonds4

About (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 2110336) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
PubChem CID2110336
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-15-13-20(16(2)29(15)19-9-7-18(26)8-10-19)22(30)14-28-23(31)25(27-24(28)32)12-11-17-5-3-4-6-21(17)25/h3-10,13H,11-12,14H2,1-2H3,(H,27,32)/t25-/m0/s1
InChIKeyLZIQWVUWFSFFHW-VWLOTQADSA-N
XLogP4.32
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(3R)-3'-[2-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 41084068
3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42986364
3'-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4878011
(3R)-3'-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 9268238
(4S)-3'-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2087641
(3S)-3'-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2702801
3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42980717
3'-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55304566
(4R)-3'-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7168426
(4R)-3'-[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 40862390
(4R)-3'-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41208371
(4S)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2083944

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (CID 2110336) is (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is LZIQWVUWFSFFHW-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-15-13-20(16(2)29(15)19-9-7-18(26)8-10-19)22(30)14-28-23(31)25(27-24(28)32)12-11-17-5-3-4-6-21(17)25/h3-10,13H,11-12,14H2,1-2H3,(H,27,32)/t25-/m0/s1.
What are the key properties of (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?
(3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 447.92 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 2110336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).