1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one

C17H16N2O4 — CID 37163328

IUPAC1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H16N2O4/c20-17(9-11-23-15-4-2-1-3-5-15)18-10-8-13-6-7-14(19(21)22)12-16(13)18/h1-7,12H,8-11H2
InChIKeyGVAUTADENGECDC-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.95
Rot. Bonds5

About 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one

1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one (PubChem CID 37163328) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
PubChem CID37163328
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H16N2O4/c20-17(9-11-23-15-4-2-1-3-5-15)18-10-8-13-6-7-14(19(21)22)12-16(13)18/h1-7,12H,8-11H2
InChIKeyGVAUTADENGECDC-UHFFFAOYSA-N
XLogP2.95
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
2-[3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110287366
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110427346
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one?
The IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one (CID 37163328) is 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one.
What is the SMILES notation for 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one?
The canonical SMILES for 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one?
The InChIKey is GVAUTADENGECDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-17(9-11-23-15-4-2-1-3-5-15)18-10-8-13-6-7-14(19(21)22)12-16(13)18/h1-7,12H,8-11H2.
What are the key properties of 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one?
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one has a molecular weight of 312.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one is sourced from PubChem (CID 37163328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).