(3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione

C25H20FNO3 — CID 164684137

IUPAC(3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(F)cc12
InChIInChI=1S/C25H20FNO3/c1-2-24(18-11-7-4-8-12-18)23(29)30-25(24)20-15-19(26)13-14-21(20)27(22(25)28)16-17-9-5-3-6-10-17/h3-15H,2,16H2,1H3/t24-,25-/m1/s1
InChIKeyPZBDIODEZPEOJT-JWQCQUIFSA-N
MW401.44 g/mol
LogP4.47
Rot. Bonds4

About (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione

(3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione (PubChem CID 164684137) has the molecular formula C25H20FNO3 and a molecular weight of 401.44 g/mol. Its IUPAC name is (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione.

Molecular Properties

Compound Name(3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione
PubChem CID164684137
Molecular FormulaC25H20FNO3
Molecular Weight401.44 g/mol
Exact Mass401.14
IUPAC Name(3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione
SMILESCC[C@@]1(c2ccccc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(F)cc12
InChIInChI=1S/C25H20FNO3/c1-2-24(18-11-7-4-8-12-18)23(29)30-25(24)20-15-19(26)13-14-21(20)27(22(25)28)16-17-9-5-3-6-10-17/h3-15H,2,16H2,1H3/t24-,25-/m1/s1
InChIKeyPZBDIODEZPEOJT-JWQCQUIFSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.47
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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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
(3S,3'S)-1-benzyl-3'-butyl-3'-(4-fluorophenyl)spiro[indole-3,4'-oxetane]-2,2'-dione
CID 134948972

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione?
The IUPAC name of (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione (CID 164684137) is (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione.
What is the SMILES notation for (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione?
The canonical SMILES for (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione is CC[C@@]1(c2ccccc2)C(=O)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(F)cc12.
What is the InChIKey of (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione?
The InChIKey is PZBDIODEZPEOJT-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H20FNO3/c1-2-24(18-11-7-4-8-12-18)23(29)30-25(24)20-15-19(26)13-14-21(20)27(22(25)28)16-17-9-5-3-6-10-17/h3-15H,2,16H2,1H3/t24-,25-/m1/s1.
What are the key properties of (3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione?
(3S,3'S)-1-benzyl-3'-ethyl-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione has a molecular weight of 401.44 g/mol, XLogP of 4.47, 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-5-fluoro-3'-phenylspiro[indole-3,4'-oxetane]-2,2'-dione is sourced from PubChem (CID 164684137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).