(5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone

C17H15F2N3O3 — CID 71913182

IUPAC(5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCc3cc(F)cc(F)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F2N3O3/c1-20(2)14-4-3-11(8-15(14)22(24)25)17(23)21-6-5-10-7-12(18)9-13(19)16(10)21/h3-4,7-9H,5-6H2,1-2H3
InChIKeyQJESVEUALFXQDJ-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.14
Rot. Bonds3

About (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone

(5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone (PubChem CID 71913182) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone
PubChem CID71913182
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name(5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCc3cc(F)cc(F)c32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F2N3O3/c1-20(2)14-4-3-11(8-15(14)22(24)25)17(23)21-6-5-10-7-12(18)9-13(19)16(10)21/h3-4,7-9H,5-6H2,1-2H3
InChIKeyQJESVEUALFXQDJ-UHFFFAOYSA-N
XLogP3.14
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.14
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

[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743251
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 108727141
(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
CID 112536983
[3-(dimethylamino)phenyl]-(7-fluoro-2,3-dihydroindol-1-yl)methanone
CID 110743992
(4-chloro-3-nitrophenyl)-(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55671768
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
1-[4-(6,8-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]pyrrolidine-2,5-dione
CID 47045966
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869217
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945

Frequently Asked Questions

What is the IUPAC name of (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone?
The IUPAC name of (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone (CID 71913182) is (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone?
The canonical SMILES for (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone is CN(C)c1ccc(C(=O)N2CCc3cc(F)cc(F)c32)cc1[N+](=O)[O-].
What is the InChIKey of (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone?
The InChIKey is QJESVEUALFXQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-20(2)14-4-3-11(8-15(14)22(24)25)17(23)21-6-5-10-7-12(18)9-13(19)16(10)21/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone?
(5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone has a molecular weight of 347.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-difluoro-2,3-dihydroindol-1-yl)-[4-(dimethylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 71913182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).