(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine

C16H12ClF2N3O — CID 172963864

IUPAC(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine
SMILESNC1=Nc2cc(F)cc(/C(Cc3ccc(F)c(Cl)c3)=N/O)c2C1
InChIInChI=1S/C16H12ClF2N3O/c17-12-3-8(1-2-13(12)19)4-15(22-23)10-5-9(18)6-14-11(10)7-16(20)21-14/h1-3,5-6,23H,4,7H2,(H2,20,21)/b22-15+
InChIKeyFZEBBVFKNPVKMS-PXLXIMEGSA-N
MW335.74 g/mol
LogP3.58
Rot. Bonds3

About (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine

(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine (PubChem CID 172963864) has the molecular formula C16H12ClF2N3O and a molecular weight of 335.74 g/mol. Its IUPAC name is (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine
PubChem CID172963864
Molecular FormulaC16H12ClF2N3O
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine
SMILESNC1=Nc2cc(F)cc(/C(Cc3ccc(F)c(Cl)c3)=N/O)c2C1
InChIInChI=1S/C16H12ClF2N3O/c17-12-3-8(1-2-13(12)19)4-15(22-23)10-5-9(18)6-14-11(10)7-16(20)21-14/h1-3,5-6,23H,4,7H2,(H2,20,21)/b22-15+
InChIKeyFZEBBVFKNPVKMS-PXLXIMEGSA-N
XLogP3.58
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine (CID 172963864) is (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine is NC1=Nc2cc(F)cc(/C(Cc3ccc(F)c(Cl)c3)=N/O)c2C1.
What is the InChIKey of (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine?
The InChIKey is FZEBBVFKNPVKMS-PXLXIMEGSA-N. The full InChI is InChI=1S/C16H12ClF2N3O/c17-12-3-8(1-2-13(12)19)4-15(22-23)10-5-9(18)6-14-11(10)7-16(20)21-14/h1-3,5-6,23H,4,7H2,(H2,20,21)/b22-15+.
What are the key properties of (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine?
(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine has a molecular weight of 335.74 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 172963864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).