1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one

C17H15F2N3O3 — CID 112833970

IUPAC1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C17H15F2N3O3/c18-11-9-13(19)12-6-8-21(16(12)10-11)17(23)5-7-20-14-3-1-2-4-15(14)22(24)25/h1-4,9-10,20H,5-8H2
InChIKeyWADMKLFNXCJCBN-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.26
Rot. Bonds5

About 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one

1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one (PubChem CID 112833970) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one
PubChem CID112833970
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C17H15F2N3O3/c18-11-9-13(19)12-6-8-21(16(12)10-11)17(23)5-7-20-14-3-1-2-4-15(14)22(24)25/h1-4,9-10,20H,5-8H2
InChIKeyWADMKLFNXCJCBN-UHFFFAOYSA-N
XLogP3.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

(4,6-difluoro-2,3-dihydroindol-1-yl)-(4-nitro-1H-pyrazol-5-yl)methanone
CID 99834833
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622282
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one (CID 112833970) is 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCc2c(F)cc(F)cc21.
What is the InChIKey of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one?
The InChIKey is WADMKLFNXCJCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c18-11-9-13(19)12-6-8-21(16(12)10-11)17(23)5-7-20-14-3-1-2-4-15(14)22(24)25/h1-4,9-10,20H,5-8H2.
What are the key properties of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one?
1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one has a molecular weight of 347.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 112833970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).