2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate

C17H15FN2O2 — CID 58726889

IUPAC2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate
SMILESO=C(OCCNC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H15FN2O2/c18-15-8-4-3-7-14(15)17(21)22-10-9-19-16-13-6-2-1-5-12(13)11-20-16/h1-8H,9-11H2,(H,19,20)
InChIKeyGCXMOKGNIWXERE-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.53
Rot. Bonds4

About 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate

2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate (PubChem CID 58726889) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate
PubChem CID58726889
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate
SMILESO=C(OCCNC1=NCc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H15FN2O2/c18-15-8-4-3-7-14(15)17(21)22-10-9-19-16-13-6-2-1-5-12(13)11-20-16/h1-8H,9-11H2,(H,19,20)
InChIKeyGCXMOKGNIWXERE-UHFFFAOYSA-N
XLogP2.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 2-fluorobenzoate
CID 58726998
4-bromo-N-[2-(3H-isoindol-1-ylamino)ethyl]benzamide
CID 58727314
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
3-methoxypropyl 2-fluorobenzoate
CID 63297243
tridecyl 2-fluorobenzoate
CID 579690
pent-4-ynyl 2-fluorobenzoate
CID 87443524
2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
[2-(3H-isoindol-1-ylamino)-2-methylpropyl] 4-butoxybenzoate
CID 70857125
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
2-[N-(pyridine-4-carbonyl)anilino]ethyl 2-fluorobenzoate
CID 21237376
2-(4-nitroanilino)ethyl 2-phenylbenzoate
CID 134092607

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate (CID 58726889) is 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate is O=C(OCCNC1=NCc2ccccc21)c1ccccc1F.
What is the InChIKey of 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate?
The InChIKey is GCXMOKGNIWXERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-15-8-4-3-7-14(15)17(21)22-10-9-19-16-13-6-2-1-5-12(13)11-20-16/h1-8H,9-11H2,(H,19,20).
What are the key properties of 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate?
2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate has a molecular weight of 298.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-isoindol-1-ylamino)ethyl 2-fluorobenzoate is sourced from PubChem (CID 58726889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).