(3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione

C26H23NO3 — CID 102220928

IUPAC(3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
SMILESCC[C@@]1(c2ccc(C)cc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C26H23NO3/c1-3-25(20-15-13-18(2)14-16-20)24(29)30-26(25)21-11-7-8-12-22(21)27(23(26)28)17-19-9-5-4-6-10-19/h4-16H,3,17H2,1-2H3/t25-,26-/m1/s1
InChIKeyVTNPKWLPOLBOSR-CLJLJLNGSA-N
MW397.47 g/mol
LogP4.64
Rot. Bonds4

About (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione

(3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione (PubChem CID 102220928) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione.

Molecular Properties

Compound Name(3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
PubChem CID102220928
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name(3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
SMILESCC[C@@]1(c2ccc(C)cc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C26H23NO3/c1-3-25(20-15-13-18(2)14-16-20)24(29)30-26(25)21-11-7-8-12-22(21)27(23(26)28)17-19-9-5-4-6-10-19/h4-16H,3,17H2,1-2H3/t25-,26-/m1/s1
InChIKeyVTNPKWLPOLBOSR-CLJLJLNGSA-N
XLogP4.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
The IUPAC name of (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione (CID 102220928) is (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione.
What is the SMILES notation for (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
The canonical SMILES for (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione is CC[C@@]1(c2ccc(C)cc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
The InChIKey is VTNPKWLPOLBOSR-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H23NO3/c1-3-25(20-15-13-18(2)14-16-20)24(29)30-26(25)21-11-7-8-12-22(21)27(23(26)28)17-19-9-5-4-6-10-19/h4-16H,3,17H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
(3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione has a molecular weight of 397.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S)-1-benzyl-3'-ethyl-3'-(4-methylphenyl)spiro[indole-3,4'-oxetane]-2,2'-dione is sourced from PubChem (CID 102220928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).