3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one

C17H13FN2O5 — CID 2949052

IUPAC3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
SMILESCN1C(=O)C(O)(CC(=O)c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13FN2O5/c1-19-14-7-6-12(20(24)25)8-13(14)17(23,16(19)22)9-15(21)10-2-4-11(18)5-3-10/h2-8,23H,9H2,1H3
InChIKeyJYBAVVMAJUBJSJ-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.17
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one

3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one (PubChem CID 2949052) has the molecular formula C17H13FN2O5 and a molecular weight of 344.30 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
PubChem CID2949052
Molecular FormulaC17H13FN2O5
Molecular Weight344.30 g/mol
Exact Mass344.08
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
SMILESCN1C(=O)C(O)(CC(=O)c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13FN2O5/c1-19-14-7-6-12(20(24)25)8-13(14)17(23,16(19)22)9-15(21)10-2-4-11(18)5-3-10/h2-8,23H,9H2,1H3
InChIKeyJYBAVVMAJUBJSJ-UHFFFAOYSA-N
XLogP2.17
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
(3S)-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 791129
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 2883376
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 7479372
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 7281198
5-fluoro-3-hydroxy-1-methyl-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 151072238
(3R)-5-fluoro-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502316
5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17138995
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023
(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 888881
(3R)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7013573
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one (CID 2949052) is 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one is CN1C(=O)C(O)(CC(=O)c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one?
The InChIKey is JYBAVVMAJUBJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5/c1-19-14-7-6-12(20(24)25)8-13(14)17(23,16(19)22)9-15(21)10-2-4-11(18)5-3-10/h2-8,23H,9H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one?
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one has a molecular weight of 344.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one is sourced from PubChem (CID 2949052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).