5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one

C16H14FN3O3 — CID 94182842

IUPAC5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
SMILESC[C@@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C16H14FN3O3/c1-9(10-2-4-13-11(6-10)7-16(21)19-13)18-14-5-3-12(17)8-15(14)20(22)23/h2-6,8-9,18H,7H2,1H3,(H,19,21)/t9-/m1/s1
InChIKeyCIRGZSNIVGMJLP-SECBINFHSA-N
MW315.30 g/mol
LogP3.40
Rot. Bonds4

About 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one

5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one (PubChem CID 94182842) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
PubChem CID94182842
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
SMILESC[C@@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C16H14FN3O3/c1-9(10-2-4-13-11(6-10)7-16(21)19-13)18-14-5-3-12(17)8-15(14)20(22)23/h2-6,8-9,18H,7H2,1H3,(H,19,21)/t9-/m1/s1
InChIKeyCIRGZSNIVGMJLP-SECBINFHSA-N
XLogP3.40
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
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

6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 78897834
5-nitro-6-(1-thiophen-3-ylethylamino)-1,3-dihydroindol-2-one
CID 62840690
6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 97020909
5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
CID 47054391
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
CID 55830532
5-nitro-N-[1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide
CID 71940657
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
methane;5-propan-2-yl-1,3-dihydroindol-2-one
CID 160830162

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one (CID 94182842) is 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one is C[C@@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
The InChIKey is CIRGZSNIVGMJLP-SECBINFHSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-9(10-2-4-13-11(6-10)7-16(21)19-13)18-14-5-3-12(17)8-15(14)20(22)23/h2-6,8-9,18H,7H2,1H3,(H,19,21)/t9-/m1/s1.
What are the key properties of 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one has a molecular weight of 315.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 94182842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).