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

C21H17Cl2N3O5 — CID 50902747

IUPAC2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCN1C(=O)N(CCc2cccc(Cl)c2)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl2N3O5/c1-24-20(31)25(8-7-12-3-2-4-13(22)9-12)18(29)21(24)15-10-14(23)5-6-16(15)26(19(21)30)11-17(27)28/h2-6,9-10H,7-8,11H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyGUVDBRIEDBFKHJ-NRFANRHFSA-N
MW462.29 g/mol
LogP2.76
Rot. Bonds5

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

2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (PubChem CID 50902747) has the molecular formula C21H17Cl2N3O5 and a molecular weight of 462.29 g/mol. Its IUPAC name is 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
PubChem CID50902747
Molecular FormulaC21H17Cl2N3O5
Molecular Weight462.29 g/mol
Exact Mass461.05
IUPAC Name2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCN1C(=O)N(CCc2cccc(Cl)c2)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl2N3O5/c1-24-20(31)25(8-7-12-3-2-4-13(22)9-12)18(29)21(24)15-10-14(23)5-6-16(15)26(19(21)30)11-17(27)28/h2-6,9-10H,7-8,11H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyGUVDBRIEDBFKHJ-NRFANRHFSA-N
XLogP2.76
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-[(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-[(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]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902823
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
(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 40875594
2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 67497807
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
5-chloro-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
CID 2945553
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
5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2983677

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 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) is 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is CN1C(=O)N(CCc2cccc(Cl)c2)C(=O)[C@@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12.
What is the InChIKey of 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is GUVDBRIEDBFKHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5/c1-24-20(31)25(8-7-12-3-2-4-13(22)9-12)18(29)21(24)15-10-14(23)5-6-16(15)26(19(21)30)11-17(27)28/h2-6,9-10H,7-8,11H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 462.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 50902747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).