[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone

C20H14FN3O2 — CID 58086969

IUPAC[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone
SMILESNc1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(O)c4F)c3c2)c1
InChIInChI=1S/C20H14FN3O2/c21-18-14(5-2-6-17(18)25)19(26)16-10-24-20-15(16)8-12(9-23-20)11-3-1-4-13(22)7-11/h1-10,25H,22H2,(H,23,24)
InChIKeyZILLWPDWIJSVJG-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.89
Rot. Bonds3

About [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone

[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone (PubChem CID 58086969) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone
PubChem CID58086969
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone
SMILESNc1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(O)c4F)c3c2)c1
InChIInChI=1S/C20H14FN3O2/c21-18-14(5-2-6-17(18)25)19(26)16-10-24-20-15(16)8-12(9-23-20)11-3-1-4-13(22)7-11/h1-10,25H,22H2,(H,23,24)
InChIKeyZILLWPDWIJSVJG-UHFFFAOYSA-N
XLogP3.89
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone (CID 58086969) is [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone is Nc1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(O)c4F)c3c2)c1.
What is the InChIKey of [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone?
The InChIKey is ZILLWPDWIJSVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c21-18-14(5-2-6-17(18)25)19(26)16-10-24-20-15(16)8-12(9-23-20)11-3-1-4-13(22)7-11/h1-10,25H,22H2,(H,23,24).
What are the key properties of [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone?
[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone has a molecular weight of 347.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 58086969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).