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

C19H12Cl2FN3O5 — CID 70692435

IUPAC2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@]2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H12Cl2FN3O5/c20-10-1-3-13(22)9(5-10)7-25-17(29)19(23-18(25)30)12-6-11(21)2-4-14(12)24(16(19)28)8-15(26)27/h1-6H,7-8H2,(H,23,30)(H,26,27)/t19-/m0/s1
InChIKeyHORZMXGVSURXCK-IBGZPJMESA-N
MW452.23 g/mol
LogP2.51
Rot. Bonds4

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

2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (PubChem CID 70692435) has the molecular formula C19H12Cl2FN3O5 and a molecular weight of 452.23 g/mol. Its IUPAC name is 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-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]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
PubChem CID70692435
Molecular FormulaC19H12Cl2FN3O5
Molecular Weight452.23 g/mol
Exact Mass451.01
IUPAC Name2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@]2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H12Cl2FN3O5/c20-10-1-3-13(22)9(5-10)7-25-17(29)19(23-18(25)30)12-6-11(21)2-4-14(12)24(16(19)28)8-15(26)27/h1-6H,7-8H2,(H,23,30)(H,26,27)/t19-/m0/s1
InChIKeyHORZMXGVSURXCK-IBGZPJMESA-N
XLogP2.51
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-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]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid (CID 70692435) is 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-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]-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]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is O=C(O)CN1C(=O)[C@@]2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is HORZMXGVSURXCK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H12Cl2FN3O5/c20-10-1-3-13(22)9(5-10)7-25-17(29)19(23-18(25)30)12-6-11(21)2-4-14(12)24(16(19)28)8-15(26)27/h1-6H,7-8H2,(H,23,30)(H,26,27)/t19-/m0/s1.
What are the key properties of 2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid?
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 452.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 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]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 70692435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).