(5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione

C19H13Cl2N3O3 — CID 54589851

IUPAC(5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESO=C1NC(=O)[C@]2(N1)C(=O)N(C/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc12
InChIInChI=1S/C19H13Cl2N3O3/c20-13-8-7-11(10-14(13)21)4-3-9-24-15-6-2-1-5-12(15)19(17(24)26)16(25)22-18(27)23-19/h1-8,10H,9H2,(H2,22,23,25,27)/b4-3+/t19-/m0/s1
InChIKeyDHFXVPUHKMWKRT-RTLBZRNLSA-N
MW402.24 g/mol
LogP3.09
Rot. Bonds3

About (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione

(5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione (PubChem CID 54589851) has the molecular formula C19H13Cl2N3O3 and a molecular weight of 402.24 g/mol. Its IUPAC name is (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione.

Molecular Properties

Compound Name(5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione
PubChem CID54589851
Molecular FormulaC19H13Cl2N3O3
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione
SMILESO=C1NC(=O)[C@]2(N1)C(=O)N(C/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc12
InChIInChI=1S/C19H13Cl2N3O3/c20-13-8-7-11(10-14(13)21)4-3-9-24-15-6-2-1-5-12(15)19(17(24)26)16(25)22-18(27)23-19/h1-8,10H,9H2,(H2,22,23,25,27)/b4-3+/t19-/m0/s1
InChIKeyDHFXVPUHKMWKRT-RTLBZRNLSA-N
XLogP3.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.09
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 (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The IUPAC name of (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione (CID 54589851) is (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione.
What is the SMILES notation for (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The canonical SMILES for (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione is O=C1NC(=O)[C@]2(N1)C(=O)N(C/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc12.
What is the InChIKey of (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
The InChIKey is DHFXVPUHKMWKRT-RTLBZRNLSA-N. The full InChI is InChI=1S/C19H13Cl2N3O3/c20-13-8-7-11(10-14(13)21)4-3-9-24-15-6-2-1-5-12(15)19(17(24)26)16(25)22-18(27)23-19/h1-8,10H,9H2,(H2,22,23,25,27)/b4-3+/t19-/m0/s1.
What are the key properties of (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione?
(5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione has a molecular weight of 402.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1'-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]spiro[imidazolidine-5,3'-indole]-2,2',4-trione is sourced from PubChem (CID 54589851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).