(E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride

C11H13ClFN3O — CID 175408468

IUPAC(E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1cnc2[nH]ccc2c1
InChIInChI=1S/C11H12FN3O.ClH/c12-4-8(5-13)7-16-10-3-9-1-2-14-11(9)15-6-10;/h1-4,6H,5,7,13H2,(H,14,15);1H/b8-4+;
InChIKeyVVICGLVYFXZCRN-ZFXMFRGYSA-N
MW257.70 g/mol
LogP2.18
Rot. Bonds4

About (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride

(E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride (PubChem CID 175408468) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride
PubChem CID175408468
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name(E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1cnc2[nH]ccc2c1
InChIInChI=1S/C11H12FN3O.ClH/c12-4-8(5-13)7-16-10-3-9-1-2-14-11(9)15-6-10;/h1-4,6H,5,7,13H2,(H,14,15);1H/b8-4+;
InChIKeyVVICGLVYFXZCRN-ZFXMFRGYSA-N
XLogP2.18
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride (CID 175408468) is (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride is Cl.NC/C(=C\F)COc1cnc2[nH]ccc2c1.
What is the InChIKey of (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is VVICGLVYFXZCRN-ZFXMFRGYSA-N. The full InChI is InChI=1S/C11H12FN3O.ClH/c12-4-8(5-13)7-16-10-3-9-1-2-14-11(9)15-6-10;/h1-4,6H,5,7,13H2,(H,14,15);1H/b8-4+;.
What are the key properties of (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride?
(E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 257.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 175408468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).