N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

C23H19N4O2+ — CID 123702178

IUPACN-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
SMILESC[N+]1=c2cc(-c3cnc4c(ccn4Cc4ccc(C(=O)NO)cc4)c3)ccc2=C1
InChIInChI=1S/C23H18N4O2/c1-26-14-19-7-6-17(11-21(19)26)20-10-18-8-9-27(22(18)24-12-20)13-15-2-4-16(5-3-15)23(28)25-29/h2-12,14H,13H2,1H3,(H-,25,28,29)/p+1
InChIKeyIXKVBJGUIGHHEC-UHFFFAOYSA-O
MW383.43 g/mol
LogP1.74
Rot. Bonds4

About N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (PubChem CID 123702178) has the molecular formula C23H19N4O2+ and a molecular weight of 383.43 g/mol. Its IUPAC name is N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
PubChem CID123702178
Molecular FormulaC23H19N4O2+
Molecular Weight383.43 g/mol
Exact Mass383.15
IUPAC NameN-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
SMILESC[N+]1=c2cc(-c3cnc4c(ccn4Cc4ccc(C(=O)NO)cc4)c3)ccc2=C1
InChIInChI=1S/C23H18N4O2/c1-26-14-19-7-6-17(11-21(19)26)20-10-18-8-9-27(22(18)24-12-20)13-15-2-4-16(5-3-15)23(28)25-29/h2-12,14H,13H2,1H3,(H-,25,28,29)/p+1
InChIKeyIXKVBJGUIGHHEC-UHFFFAOYSA-O
XLogP1.74
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[[5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584647
N-hydroxy-4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)benzamide
CID 118437647
4-[[5-(2,6-dimethylmorpholin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148289
4-[[5-(1-ethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122600515
4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 129128693
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 122584777
N-hydroxy-4-[[5-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584619
N-hydroxy-1-[[4-(hydroxycarbamoyl)phenyl]methyl]indole-6-carboxamide
CID 146035570
N-hydroxy-1-[(4-methylphenyl)methyl]pyrrolo[3,2-c]pyridine-6-carboxamide
CID 87266102
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915
N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584731
N-hydroxy-1-[(6-methoxy-3-pyridinyl)methyl]indole-6-carboxamide
CID 45276554

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (CID 123702178) is N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is C[N+]1=c2cc(-c3cnc4c(ccn4Cc4ccc(C(=O)NO)cc4)c3)ccc2=C1.
What is the InChIKey of N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The InChIKey is IXKVBJGUIGHHEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N4O2/c1-26-14-19-7-6-17(11-21(19)26)20-10-18-8-9-27(22(18)24-12-20)13-15-2-4-16(5-3-15)23(28)25-29/h2-12,14H,13H2,1H3,(H-,25,28,29)/p+1.
What are the key properties of N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide has a molecular weight of 383.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is sourced from PubChem (CID 123702178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).