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

C16H14FN3O3 — CID 51514225

IUPAC(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2[C@@H]1CCNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O3/c17-10-5-6-14(15(9-10)20(22)23)18-8-7-12-11-3-1-2-4-13(11)19-16(12)21/h1-6,9,12,18H,7-8H2,(H,19,21)/t12-/m0/s1
InChIKeyHFEWCMRDFWEQFM-LBPRGKRZSA-N
MW315.30 g/mol
LogP3.27
Rot. Bonds5

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

(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one (PubChem CID 51514225) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
PubChem CID51514225
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccccc2[C@@H]1CCNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O3/c17-10-5-6-14(15(9-10)20(22)23)18-8-7-12-11-3-1-2-4-13(11)19-16(12)21/h1-6,9,12,18H,7-8H2,(H,19,21)/t12-/m0/s1
InChIKeyHFEWCMRDFWEQFM-LBPRGKRZSA-N
XLogP3.27
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.27
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

(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
CID 30961571
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
1-(2-chloro-5-fluorophenyl)-3-[2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]ethyl]urea
CID 98139825
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
(3S)-3-[2-[(5-chloropyrimidin-2-yl)amino]ethyl]-1,3-dihydroindol-2-one
CID 124888729
4-fluoro-2-nitro-N-(3-piperidin-4-yloxypropyl)aniline
CID 63870853
4-fluoro-2-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328916
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 112755297
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
CID 114449288

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one (CID 51514225) is (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one is O=C1Nc2ccccc2[C@@H]1CCNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
The InChIKey is HFEWCMRDFWEQFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-10-5-6-14(15(9-10)20(22)23)18-8-7-12-11-3-1-2-4-13(11)19-16(12)21/h1-6,9,12,18H,7-8H2,(H,19,21)/t12-/m0/s1.
What are the key properties of (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one?
(3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one has a molecular weight of 315.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 51514225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).