2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C16H12N4O4 — CID 126489395

IUPAC2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(=O)c1cc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)cnc2[nH]1
InChIInChI=1S/C16H12N4O4/c1-9(21)14-6-10-5-11(8-17-15(10)19-14)16(22)18-12-3-2-4-13(7-12)20(23)24/h2-8H,1H3,(H,17,19)(H,18,22)
InChIKeyHSERQNJODUFNMI-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.93
Rot. Bonds4

About 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 126489395) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID126489395
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(=O)c1cc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)cnc2[nH]1
InChIInChI=1S/C16H12N4O4/c1-9(21)14-6-10-5-11(8-17-15(10)19-14)16(22)18-12-3-2-4-13(7-12)20(23)24/h2-8H,1H3,(H,17,19)(H,18,22)
InChIKeyHSERQNJODUFNMI-UHFFFAOYSA-N
XLogP2.93
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
CID 144657224
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
5-hydroxy-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-dicarboxamide
CID 15745029
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
5-bromo-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 43424540
N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997874
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 126489395) is 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(=O)c1cc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)cnc2[nH]1.
What is the InChIKey of 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is HSERQNJODUFNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-9(21)14-6-10-5-11(8-17-15(10)19-14)16(22)18-12-3-2-4-13(7-12)20(23)24/h2-8H,1H3,(H,17,19)(H,18,22).
What are the key properties of 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 324.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(3-nitrophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 126489395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).