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

C21H16Cl2FN3O5 — CID 50902400

IUPAC2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H16Cl2FN3O5/c1-2-27-20(32)26(9-11-7-12(22)3-5-15(11)24)19(31)21(27)14-8-13(23)4-6-16(14)25(18(21)30)10-17(28)29/h3-8H,2,9-10H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyDAZYOSCHEYMKCE-NRFANRHFSA-N
MW480.28 g/mol
LogP3.24
Rot. Bonds5

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

2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (PubChem CID 50902400) has the molecular formula C21H16Cl2FN3O5 and a molecular weight of 480.28 g/mol. Its IUPAC name is 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
PubChem CID50902400
Molecular FormulaC21H16Cl2FN3O5
Molecular Weight480.28 g/mol
Exact Mass479.05
IUPAC Name2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESCCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIInChI=1S/C21H16Cl2FN3O5/c1-2-27-20(32)26(9-11-7-12(22)3-5-15(11)24)19(31)21(27)14-8-13(23)4-6-16(14)25(18(21)30)10-17(28)29/h3-8H,2,9-10H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyDAZYOSCHEYMKCE-NRFANRHFSA-N
XLogP3.24
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 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) is 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is CCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12.
What is the InChIKey of 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is DAZYOSCHEYMKCE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O5/c1-2-27-20(32)26(9-11-7-12(22)3-5-15(11)24)19(31)21(27)14-8-13(23)4-6-16(14)25(18(21)30)10-17(28)29/h3-8H,2,9-10H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 480.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 50902400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).