(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one

C19H17F2N3O2 — CID 59832186

IUPAC(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1c[nH]c2ncc(CO)cc12)c1cccc(F)c1F
InChIInChI=1S/C19H17F2N3O2/c1-24(2)9-15(12-4-3-5-16(20)17(12)21)18(26)14-8-23-19-13(14)6-11(10-25)7-22-19/h3-9,25H,10H2,1-2H3,(H,22,23)/b15-9+
InChIKeyZKFMGCNIMAWUAV-OQLLNIDSSA-N
MW357.36 g/mol
LogP3.12
Rot. Bonds5

About (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one

(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one (PubChem CID 59832186) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one
PubChem CID59832186
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1c[nH]c2ncc(CO)cc12)c1cccc(F)c1F
InChIInChI=1S/C19H17F2N3O2/c1-24(2)9-15(12-4-3-5-16(20)17(12)21)18(26)14-8-23-19-13(14)6-11(10-25)7-22-19/h3-9,25H,10H2,1-2H3,(H,22,23)/b15-9+
InChIKeyZKFMGCNIMAWUAV-OQLLNIDSSA-N
XLogP3.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one (CID 59832186) is (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one is CN(C)/C=C(/C(=O)c1c[nH]c2ncc(CO)cc12)c1cccc(F)c1F.
What is the InChIKey of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
The InChIKey is ZKFMGCNIMAWUAV-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-24(2)9-15(12-4-3-5-16(20)17(12)21)18(26)14-8-23-19-13(14)6-11(10-25)7-22-19/h3-9,25H,10H2,1-2H3,(H,22,23)/b15-9+.
What are the key properties of (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
(E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one has a molecular weight of 357.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 59832186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).