3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one

C20H16FN3O4 — CID 37160116

IUPAC3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H16FN3O4/c21-15-4-1-14(2-5-15)18-12-22-19(28-18)7-8-20(25)23-10-9-13-3-6-16(24(26)27)11-17(13)23/h1-6,11-12H,7-10H2
InChIKeyOYDWUANKEWJPOU-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.91
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one

3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 37160116) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID37160116
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H16FN3O4/c21-15-4-1-14(2-5-15)18-12-22-19(28-18)7-8-20(25)23-10-9-13-3-6-16(24(26)27)11-17(13)23/h1-6,11-12H,7-10H2
InChIKeyOYDWUANKEWJPOU-UHFFFAOYSA-N
XLogP3.91
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
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

3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 112810680
3-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
2-(2,4-difluorophenoxy)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 31754660
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
2-[3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110287366
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110427346
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one (CID 37160116) is 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one is O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is OYDWUANKEWJPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c21-15-4-1-14(2-5-15)18-12-22-19(28-18)7-8-20(25)23-10-9-13-3-6-16(24(26)27)11-17(13)23/h1-6,11-12H,7-10H2.
What are the key properties of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one?
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 381.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 37160116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).