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

C27H24FNO3 — CID 134948972

IUPAC(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
SMILESCCCC[C@@]1(c2ccc(F)cc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H24FNO3/c1-2-3-17-26(20-13-15-21(28)16-14-20)25(31)32-27(26)22-11-7-8-12-23(22)29(24(27)30)18-19-9-5-4-6-10-19/h4-16H,2-3,17-18H2,1H3/t26-,27-/m1/s1
InChIKeyIFVCLMOMTDJXDY-KAYWLYCHSA-N
MW429.49 g/mol
LogP5.25
Rot. Bonds6

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

(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione (PubChem CID 134948972) has the molecular formula C27H24FNO3 and a molecular weight of 429.49 g/mol. Its IUPAC name is (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione.

Molecular Properties

Compound Name(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
PubChem CID134948972
Molecular FormulaC27H24FNO3
Molecular Weight429.49 g/mol
Exact Mass429.17
IUPAC Name(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
SMILESCCCC[C@@]1(c2ccc(F)cc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H24FNO3/c1-2-3-17-26(20-13-15-21(28)16-14-20)25(31)32-27(26)22-11-7-8-12-23(22)29(24(27)30)18-19-9-5-4-6-10-19/h4-16H,2-3,17-18H2,1H3/t26-,27-/m1/s1
InChIKeyIFVCLMOMTDJXDY-KAYWLYCHSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione with MolForge

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Related Compounds

1-methyl-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1H-indol-3-yl acetate
CID 3132850
(1-Benzyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 3148952
1-Benzyl-3'-methylidenespiro[indole-3,5'-oxolane]-2,2'-dione
CID 102113661
Cmld-BU5703
CID 49858543
(2R,7R)-1'-[(4-fluorophenyl)methyl]-2,5-dimethylspiro[3,6-dihydro-2H-oxepine-7,3'-indole]-2'-one
CID 49858872
1-Benzyl-3-(ethoxycarbonylmethyl)-3-hydroxyindolin-2-one
CID 264548
Tert-butyl 5-fluoro-3-(3-methoxy-3-oxoprop-1-en-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindole-1-carboxylate
CID 49793578
Methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
CID 57407612
(3S)-5-fluoro-3-methoxy-1-methyl-3-phenylindol-2-one
CID 102389183
5-Fluoro-3-methoxy-1-methyl-3-phenylindol-2-one
CID 102476003
(3S)-5-fluoro-3-hydroxy-1-methyl-3-[(2S)-3-oxo-2-phenyl-1,4-dioxan-2-yl]indol-2-one
CID 102587281
methyl (3R,4aR)-1'-methyl-2'-oxo-1-(trifluoromethyl)spiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,3'-indole]-2-carboxylate
CID 138976962

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
The IUPAC name of (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione (CID 134948972) is (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione.
What is the SMILES notation for (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
The canonical SMILES for (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione is CCCC[C@@]1(c2ccc(F)cc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
The InChIKey is IFVCLMOMTDJXDY-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H24FNO3/c1-2-3-17-26(20-13-15-21(28)16-14-20)25(31)32-27(26)22-11-7-8-12-23(22)29(24(27)30)18-19-9-5-4-6-10-19/h4-16H,2-3,17-18H2,1H3/t26-,27-/m1/s1.
What are the key properties of (3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione?
(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione has a molecular weight of 429.49 g/mol, XLogP of 5.25, 6 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'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione is sourced from PubChem (CID 134948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).