(5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione

C20H13ClF3N3O3 — CID 90752194

IUPAC(5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESO=C1NC(=O)[C@@]2(N1)C(=O)N(CC=Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc12
InChIInChI=1S/C20H13ClF3N3O3/c21-14-8-7-11(10-13(14)20(22,23)24)4-3-9-27-15-6-2-1-5-12(15)19(17(27)29)16(28)25-18(30)26-19/h1-8,10H,9H2,(H2,25,26,28,30)/t19-/m1/s1
InChIKeyDWYITMMUPDAEMN-LJQANCHMSA-N
MW435.79 g/mol
LogP3.45
Rot. Bonds3

About (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione

(5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione (PubChem CID 90752194) has the molecular formula C20H13ClF3N3O3 and a molecular weight of 435.79 g/mol. Its IUPAC name is (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione.

Molecular Properties

Compound Name(5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione
PubChem CID90752194
Molecular FormulaC20H13ClF3N3O3
Molecular Weight435.79 g/mol
Exact Mass435.06
IUPAC Name(5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESO=C1NC(=O)[C@@]2(N1)C(=O)N(CC=Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc12
InChIInChI=1S/C20H13ClF3N3O3/c21-14-8-7-11(10-13(14)20(22,23)24)4-3-9-27-15-6-2-1-5-12(15)19(17(27)29)16(28)25-18(30)26-19/h1-8,10H,9H2,(H2,25,26,28,30)/t19-/m1/s1
InChIKeyDWYITMMUPDAEMN-LJQANCHMSA-N
XLogP3.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 53.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The IUPAC name of (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione (CID 90752194) is (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione.
What is the SMILES notation for (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The canonical SMILES for (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione is O=C1NC(=O)[C@@]2(N1)C(=O)N(CC=Cc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc12.
What is the InChIKey of (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The InChIKey is DWYITMMUPDAEMN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3/c21-14-8-7-11(10-13(14)20(22,23)24)4-3-9-27-15-6-2-1-5-12(15)19(17(27)29)16(28)25-18(30)26-19/h1-8,10H,9H2,(H2,25,26,28,30)/t19-/m1/s1.
What are the key properties of (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
(5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione has a molecular weight of 435.79 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione is sourced from PubChem (CID 90752194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).