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

C16H13ClFN3O — CID 172922697

IUPAC(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine
SMILESNC1=Nc2cc(F)cc(/C(Cc3cccc(Cl)c3)=N/O)c2C1
InChIInChI=1S/C16H13ClFN3O/c17-10-3-1-2-9(4-10)5-15(21-22)12-6-11(18)7-14-13(12)8-16(19)20-14/h1-4,6-7,22H,5,8H2,(H2,19,20)/b21-15+
InChIKeyRNYOHEASFSPPAX-RCCKNPSSSA-N
MW317.75 g/mol
LogP3.44
Rot. Bonds3

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

(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine (PubChem CID 172922697) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine
PubChem CID172922697
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine
SMILESNC1=Nc2cc(F)cc(/C(Cc3cccc(Cl)c3)=N/O)c2C1
InChIInChI=1S/C16H13ClFN3O/c17-10-3-1-2-9(4-10)5-15(21-22)12-6-11(18)7-14-13(12)8-16(19)20-14/h1-4,6-7,22H,5,8H2,(H2,19,20)/b21-15+
InChIKeyRNYOHEASFSPPAX-RCCKNPSSSA-N
XLogP3.44
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.44
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-chlorophenyl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine (CID 172922697) is (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine is NC1=Nc2cc(F)cc(/C(Cc3cccc(Cl)c3)=N/O)c2C1.
What is the InChIKey of (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine?
The InChIKey is RNYOHEASFSPPAX-RCCKNPSSSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-10-3-1-2-9(4-10)5-15(21-22)12-6-11(18)7-14-13(12)8-16(19)20-14/h1-4,6-7,22H,5,8H2,(H2,19,20)/b21-15+.
What are the key properties of (NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine?
(NE)-N-[1-(2-amino-6-fluoro-3H-indol-4-yl)-2-(3-chlorophenyl)ethylidene]hydroxylamine has a molecular weight of 317.75 g/mol, XLogP of 3.44, 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-chlorophenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 172922697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).