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

C20H21N5O3 — CID 23517121

IUPAC(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one
SMILESCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ncccc21
InChIInChI=1S/C20H21N5O3/c1-28-23-18-14-7-6-10-21-19(14)25(20(18)27)13-17-22-15-8-2-3-9-16(15)24(17)11-4-5-12-26/h2-3,6-10,26H,4-5,11-13H2,1H3/b23-18+
InChIKeyLOMNIUZUACUQTQ-PTGBLXJZSA-N
MW379.42 g/mol
LogP2.10
Rot. Bonds7

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

(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one (PubChem CID 23517121) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one
PubChem CID23517121
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one
SMILESCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ncccc21
InChIInChI=1S/C20H21N5O3/c1-28-23-18-14-7-6-10-21-19(14)25(20(18)27)13-17-22-15-8-2-3-9-16(15)24(17)11-4-5-12-26/h2-3,6-10,26H,4-5,11-13H2,1H3/b23-18+
InChIKeyLOMNIUZUACUQTQ-PTGBLXJZSA-N
XLogP2.10
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.10
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)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one (CID 23517121) is (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one is CO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ncccc21.
What is the InChIKey of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one?
The InChIKey is LOMNIUZUACUQTQ-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-28-23-18-14-7-6-10-21-19(14)25(20(18)27)13-17-22-15-8-2-3-9-16(15)24(17)11-4-5-12-26/h2-3,6-10,26H,4-5,11-13H2,1H3/b23-18+.
What are the key properties of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one?
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 23517121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).