(E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol

C19H20ClFN2O4 — CID 143713120

IUPAC(E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol
SMILESC#C/C=C(F)\C(=C(/COCCOC)OC)C(O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H20ClFN2O4/c1-4-5-15(21)17(16(26-3)11-27-7-6-25-2)18(24)14-10-23-19-13(14)8-12(20)9-22-19/h1,5,8-10,18,24H,6-7,11H2,2-3H3,(H,22,23)/b15-5+,17-16-
InChIKeyZKKDRALMVKZACZ-CRYTZHILSA-N
MW394.83 g/mol
LogP3.30
Rot. Bonds9

About (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol

(E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol (PubChem CID 143713120) has the molecular formula C19H20ClFN2O4 and a molecular weight of 394.83 g/mol. Its IUPAC name is (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol.

Molecular Properties

Compound Name(E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol
PubChem CID143713120
Molecular FormulaC19H20ClFN2O4
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Name(E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol
SMILESC#C/C=C(F)\C(=C(/COCCOC)OC)C(O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C19H20ClFN2O4/c1-4-5-15(21)17(16(26-3)11-27-7-6-25-2)18(24)14-10-23-19-13(14)8-12(20)9-22-19/h1,5,8-10,18,24H,6-7,11H2,2-3H3,(H,22,23)/b15-5+,17-16-
InChIKeyZKKDRALMVKZACZ-CRYTZHILSA-N
XLogP3.30
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-fluoro-2-methoxy-3-(2-methoxyethoxy)phenyl]methanol
CID 59803849
(6-chloro-2-methyl-3-pyridinyl)-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 146499638
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 58087587
1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea
CID 58086230
5-chloro-1H-pyrrolo[2,3-b]pyridine;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanol;bis((5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone);6-[2-(6-methoxy-3-pyridinyl)ethyl]pyridine-3-carbaldehyde
CID 160505308
5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 66889479
N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
CID 58086175
5-bromo-3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 70798912
(2E,4Z)-2,6-difluorohepta-2,4-diene;1,2-dimethoxyethane;1-[5-[3-(methylsulfanylamino)cyclohexa-2,4-dien-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]propan-1-ol;prop-1-yne
CID 143712738
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile
CID 121439452
5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
CID 69074016
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 77385324

Frequently Asked Questions

What is the IUPAC name of (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol?
The IUPAC name of (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol (CID 143713120) is (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol.
What is the SMILES notation for (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol?
The canonical SMILES for (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol is C#C/C=C(F)\C(=C(/COCCOC)OC)C(O)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol?
The InChIKey is ZKKDRALMVKZACZ-CRYTZHILSA-N. The full InChI is InChI=1S/C19H20ClFN2O4/c1-4-5-15(21)17(16(26-3)11-27-7-6-25-2)18(24)14-10-23-19-13(14)8-12(20)9-22-19/h1,5,8-10,18,24H,6-7,11H2,2-3H3,(H,22,23)/b15-5+,17-16-.
What are the key properties of (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol?
(E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol has a molecular weight of 394.83 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-fluoro-2-[1-methoxy-2-(2-methoxyethoxy)ethylidene]hex-3-en-5-yn-1-ol is sourced from PubChem (CID 143713120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).