2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol

C21H23FN4O2 — CID 144891333

IUPAC2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol
SMILESC=Cc1c(/C=N/C)c2ccc(Nc3cccc(OCCF)c3)nc2n1CCO
InChIInChI=1S/C21H23FN4O2/c1-3-19-18(14-23-2)17-7-8-20(25-21(17)26(19)10-11-27)24-15-5-4-6-16(13-15)28-12-9-22/h3-8,13-14,27H,1,9-12H2,2H3,(H,24,25)/b23-14+
InChIKeyFVDABDSVKWQQJK-OEAKJJBVSA-N
MW382.44 g/mol
LogP3.81
Rot. Bonds9

About 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol

2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol (PubChem CID 144891333) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol
PubChem CID144891333
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol
SMILESC=Cc1c(/C=N/C)c2ccc(Nc3cccc(OCCF)c3)nc2n1CCO
InChIInChI=1S/C21H23FN4O2/c1-3-19-18(14-23-2)17-7-8-20(25-21(17)26(19)10-11-27)24-15-5-4-6-16(13-15)28-12-9-22/h3-8,13-14,27H,1,9-12H2,2H3,(H,24,25)/b23-14+
InChIKeyFVDABDSVKWQQJK-OEAKJJBVSA-N
XLogP3.81
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol?
The IUPAC name of 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol (CID 144891333) is 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol.
What is the SMILES notation for 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol?
The canonical SMILES for 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol is C=Cc1c(/C=N/C)c2ccc(Nc3cccc(OCCF)c3)nc2n1CCO.
What is the InChIKey of 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol?
The InChIKey is FVDABDSVKWQQJK-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-3-19-18(14-23-2)17-7-8-20(25-21(17)26(19)10-11-27)24-15-5-4-6-16(13-15)28-12-9-22/h3-8,13-14,27H,1,9-12H2,2H3,(H,24,25)/b23-14+.
What are the key properties of 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol?
2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol has a molecular weight of 382.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethenyl-6-[3-(2-fluoroethoxy)anilino]-3-(methyliminomethyl)pyrrolo[2,3-b]pyridin-1-yl]ethanol is sourced from PubChem (CID 144891333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).