(3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one

C17H12FNO3 — CID 11055579

IUPAC(3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one
SMILESCc1cc(F)ccc1C(=O)[C@H]1O[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C17H12FNO3/c1-9-8-10(18)6-7-11(9)14(20)15-17(22-15)12-4-2-3-5-13(12)19-16(17)21/h2-8,15H,1H3,(H,19,21)/t15-,17-/m1/s1
InChIKeyWVPWXVWMLCKGAV-NVXWUHKLSA-N
MW297.29 g/mol
LogP2.56
Rot. Bonds2

About (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one

(3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one (PubChem CID 11055579) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one
PubChem CID11055579
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name(3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one
SMILESCc1cc(F)ccc1C(=O)[C@H]1O[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C17H12FNO3/c1-9-8-10(18)6-7-11(9)14(20)15-17(22-15)12-4-2-3-5-13(12)19-16(17)21/h2-8,15H,1H3,(H,19,21)/t15-,17-/m1/s1
InChIKeyWVPWXVWMLCKGAV-NVXWUHKLSA-N
XLogP2.56
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 3242879
3-Hydroxy-3-phenacyloxindole
CID 99051
3-((4-Fluorophenyl)carbonyl)-2-(2-methylpropanoyl)-N,3-diphenyloxirane-2-carboxamide
CID 11976726
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 326413
1,2-Dihydrospiro[indole-3,2'-oxiran]-2-one
CID 15187162
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 2914726
2H-indol-2-one, 3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy-
CID 359734
(3S,6'R)-6'-propylspiro[1H-indole-3,2'-oxane]-2,4'-dione
CID 73671379
(3S,6'R)-5-methyl-6'-propylspiro[1H-indole-3,2'-oxane]-2,4'-dione
CID 117887811
Spiro[3H-indole-3, 3'-(4-chlorophenylcarbonyl)-1,2-dihydro-
CID 359733
3-Hydroxy-3-(1-methyl-2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one
CID 360295
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 647072

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one?
The IUPAC name of (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one (CID 11055579) is (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one.
What is the SMILES notation for (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one?
The canonical SMILES for (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one is Cc1cc(F)ccc1C(=O)[C@H]1O[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one?
The InChIKey is WVPWXVWMLCKGAV-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H12FNO3/c1-9-8-10(18)6-7-11(9)14(20)15-17(22-15)12-4-2-3-5-13(12)19-16(17)21/h2-8,15H,1H3,(H,19,21)/t15-,17-/m1/s1.
What are the key properties of (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one?
(3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one has a molecular weight of 297.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-3'-(4-fluoro-2-methylbenzoyl)spiro[1H-indole-3,2'-oxirane]-2-one is sourced from PubChem (CID 11055579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).