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

C20H21N5O3 — CID 23517120

IUPAC(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
SMILESCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCO)c2cnccc21
InChIInChI=1S/C20H21N5O3/c1-28-23-19-14-8-9-21-12-17(14)25(20(19)27)13-18-22-15-6-2-3-7-16(15)24(18)10-4-5-11-26/h2-3,6-9,12,26H,4-5,10-11,13H2,1H3/b23-19+
InChIKeyOKWZYYAHUWOXNW-FCDQGJHFSA-N
MW379.42 g/mol
LogP2.10
Rot. Bonds7

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

(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one (PubChem CID 23517120) 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-c]pyridin-2-one.

Molecular Properties

Compound Name(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
PubChem CID23517120
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-c]pyridin-2-one
SMILESCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCO)c2cnccc21
InChIInChI=1S/C20H21N5O3/c1-28-23-19-14-8-9-21-12-17(14)25(20(19)27)13-18-22-15-6-2-3-7-16(15)24(18)10-4-5-11-26/h2-3,6-9,12,26H,4-5,10-11,13H2,1H3/b23-19+
InChIKeyOKWZYYAHUWOXNW-FCDQGJHFSA-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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Related Compounds

1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428
methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517177
1-cyclopropyl-3-[[1-(5-hydroxypentyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334827
1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
CID 74058194
6-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]hexan-1-ol
CID 177375660
4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 74058206
2-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 19242415
1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-3-nitrosopyrrolo[2,3-c]pyridin-2-ol
CID 135965933
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
3-[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 2947583
(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one
CID 142159965
4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 142160012

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one?
The IUPAC name of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one (CID 23517120) is (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one.
What is the SMILES notation for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one?
The canonical SMILES for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one is CO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCO)c2cnccc21.
What is the InChIKey of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one?
The InChIKey is OKWZYYAHUWOXNW-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-28-23-19-14-8-9-21-12-17(14)25(20(19)27)13-18-22-15-6-2-3-7-16(15)24(18)10-4-5-11-26/h2-3,6-9,12,26H,4-5,10-11,13H2,1H3/b23-19+.
What are the key properties of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one?
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]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-c]pyridin-2-one is sourced from PubChem (CID 23517120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).