3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide

C21H24FN3O4 — CID 15957085

IUPAC3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCCOCCOCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12
InChIInChI=1S/C21H24FN3O4/c1-3-28-8-9-29-14-16-13-25(12-15-4-6-17(22)7-5-15)20-11-23-19(10-18(16)20)21(26)24(2)27/h4-7,10-11,13,27H,3,8-9,12,14H2,1-2H3
InChIKeyIBIXPQPPCXIPOA-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.24
Rot. Bonds9

About 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide

3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 15957085) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID15957085
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCCOCCOCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12
InChIInChI=1S/C21H24FN3O4/c1-3-28-8-9-29-14-16-13-25(12-15-4-6-17(22)7-5-15)20-11-23-19(10-18(16)20)21(26)24(2)27/h4-7,10-11,13,27H,3,8-9,12,14H2,1-2H3
InChIKeyIBIXPQPPCXIPOA-UHFFFAOYSA-N
XLogP3.24
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 15957085) is 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide is CCOCCOCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12.
What is the InChIKey of 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is IBIXPQPPCXIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-3-28-8-9-29-14-16-13-25(12-15-4-6-17(22)7-5-15)20-11-23-19(10-18(16)20)21(26)24(2)27/h4-7,10-11,13,27H,3,8-9,12,14H2,1-2H3.
What are the key properties of 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxymethyl)-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 15957085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).