(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one

C21H22FN5O3 — CID 23517124

IUPAC(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1/C(=N/OCCF)c2cccnc2N1Cc1nc2ccccc2n1CCCCO
InChIInChI=1S/C21H22FN5O3/c22-9-13-30-25-19-15-6-5-10-23-20(15)27(21(19)29)14-18-24-16-7-1-2-8-17(16)26(18)11-3-4-12-28/h1-2,5-8,10,28H,3-4,9,11-14H2/b25-19+
InChIKeyMLJMXQOBSLWQPB-NCELDCMTSA-N
MW411.44 g/mol
LogP2.44
Rot. Bonds9

About (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one

(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 23517124) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
PubChem CID23517124
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1/C(=N/OCCF)c2cccnc2N1Cc1nc2ccccc2n1CCCCO
InChIInChI=1S/C21H22FN5O3/c22-9-13-30-25-19-15-6-5-10-23-20(15)27(21(19)29)14-18-24-16-7-1-2-8-17(16)26(18)11-3-4-12-28/h1-2,5-8,10,28H,3-4,9,11-14H2/b25-19+
InChIKeyMLJMXQOBSLWQPB-NCELDCMTSA-N
XLogP2.44
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one (CID 23517124) is (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one is O=C1/C(=N/OCCF)c2cccnc2N1Cc1nc2ccccc2n1CCCCO.
What is the InChIKey of (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is MLJMXQOBSLWQPB-NCELDCMTSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-9-13-30-25-19-15-6-5-10-23-20(15)27(21(19)29)14-18-24-16-7-1-2-8-17(16)26(18)11-3-4-12-28/h1-2,5-8,10,28H,3-4,9,11-14H2/b25-19+.
What are the key properties of (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 411.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 23517124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).