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

C21H20F3N5O3 — CID 23517134

IUPAC(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1/C(=N/OCC(F)(F)F)c2cccnc2N1Cc1nc2ccccc2n1CCCCO
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)13-32-27-18-14-6-5-9-25-19(14)29(20(18)31)12-17-26-15-7-1-2-8-16(15)28(17)10-3-4-11-30/h1-2,5-9,30H,3-4,10-13H2/b27-18+
InChIKeyLXKLQXIFQAVLJA-OVVQPSECSA-N
MW447.42 g/mol
LogP3.03
Rot. Bonds8

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

(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one (PubChem CID 23517134) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
PubChem CID23517134
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1/C(=N/OCC(F)(F)F)c2cccnc2N1Cc1nc2ccccc2n1CCCCO
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)13-32-27-18-14-6-5-9-25-19(14)29(20(18)31)12-17-26-15-7-1-2-8-16(15)28(17)10-3-4-11-30/h1-2,5-9,30H,3-4,10-13H2/b27-18+
InChIKeyLXKLQXIFQAVLJA-OVVQPSECSA-N
XLogP3.03
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.03
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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Related Compounds

1-Cyclopropyl-3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 6478034
1'-[[5-(Aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 132016505
1-Cyclopentyl-3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334788
3-[[1-(4-Hydroxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 18334854
4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 23517089
4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 23517095
4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 23517099
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one
CID 23517121
(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
CID 23517124
1-Cyclobutyl-3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 44431221
4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 45268526
(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-4-ylmethoxyimino)indol-2-one
CID 45271010

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one (CID 23517134) is (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one is O=C1/C(=N/OCC(F)(F)F)c2cccnc2N1Cc1nc2ccccc2n1CCCCO.
What is the InChIKey of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is LXKLQXIFQAVLJA-OVVQPSECSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)13-32-27-18-14-6-5-9-25-19(14)29(20(18)31)12-17-26-15-7-1-2-8-16(15)28(17)10-3-4-11-30/h1-2,5-9,30H,3-4,10-13H2/b27-18+.
What are the key properties of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 447.42 g/mol, XLogP of 3.03, 8 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-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 23517134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).