(E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine

C16H12FIN4 — CID 89121463

IUPAC(E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine
SMILESC=C(/C=c1\c(=C/N)[nH]c2ncc(F)c(I)c12)c1cccnc1
InChIInChI=1S/C16H12FIN4/c1-9(10-3-2-4-20-7-10)5-11-13(6-19)22-16-14(11)15(18)12(17)8-21-16/h2-8H,1,19H2,(H,21,22)/b11-5+,13-6+
InChIKeyLCXGURYXHXXSDX-LRPJOWSMSA-N
MW406.20 g/mol
LogP1.89
Rot. Bonds2

About (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine

(E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine (PubChem CID 89121463) has the molecular formula C16H12FIN4 and a molecular weight of 406.20 g/mol. Its IUPAC name is (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine.

Molecular Properties

Compound Name(E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine
PubChem CID89121463
Molecular FormulaC16H12FIN4
Molecular Weight406.20 g/mol
Exact Mass406.01
IUPAC Name(E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine
SMILESC=C(/C=c1\c(=C/N)[nH]c2ncc(F)c(I)c12)c1cccnc1
InChIInChI=1S/C16H12FIN4/c1-9(10-3-2-4-20-7-10)5-11-13(6-19)22-16-14(11)15(18)12(17)8-21-16/h2-8H,1,19H2,(H,21,22)/b11-5+,13-6+
InChIKeyLCXGURYXHXXSDX-LRPJOWSMSA-N
XLogP1.89
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine?
The IUPAC name of (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine (CID 89121463) is (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine.
What is the SMILES notation for (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine?
The canonical SMILES for (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine is C=C(/C=c1\c(=C/N)[nH]c2ncc(F)c(I)c12)c1cccnc1.
What is the InChIKey of (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine?
The InChIKey is LCXGURYXHXXSDX-LRPJOWSMSA-N. The full InChI is InChI=1S/C16H12FIN4/c1-9(10-3-2-4-20-7-10)5-11-13(6-19)22-16-14(11)15(18)12(17)8-21-16/h2-8H,1,19H2,(H,21,22)/b11-5+,13-6+.
What are the key properties of (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine?
(E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine has a molecular weight of 406.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(3Z)-5-fluoro-4-iodo-3-(2-pyridin-3-ylprop-2-enylidene)-1H-pyrrolo[2,3-b]pyridin-2-ylidene]methanamine is sourced from PubChem (CID 89121463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).