N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane

C19H20N4O4 — CID 144657224

IUPACN-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
SMILESCC.CC(=O)c1cc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3C)cnc2[nH]1
InChIInChI=1S/C17H14N4O4.C2H6/c1-9-3-4-13(21(24)25)7-14(9)17(23)19-12-5-11-6-15(10(2)22)20-16(11)18-8-12;1-2/h3-8H,1-2H3,(H,18,20)(H,19,23);1-2H3
InChIKeySKTQFBRGMODKDT-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.26
Rot. Bonds4

About N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane

N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane (PubChem CID 144657224) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane.

Molecular Properties

Compound NameN-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
PubChem CID144657224
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
SMILESCC.CC(=O)c1cc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3C)cnc2[nH]1
InChIInChI=1S/C17H14N4O4.C2H6/c1-9-3-4-13(21(24)25)7-14(9)17(23)19-12-5-11-6-15(10(2)22)20-16(11)18-8-12;1-2/h3-8H,1-2H3,(H,18,20)(H,19,23);1-2H3
InChIKeySKTQFBRGMODKDT-UHFFFAOYSA-N
XLogP4.26
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.26
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-(4-aminophenyl)-2-methyl-5-nitrobenzamide
CID 63214788
N-(5-bromo-4-methyl-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 79736442
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide
CID 104818168
N-(3-chloro-4-hydroxyphenyl)-2-methyl-5-nitrobenzamide
CID 63936506
N-(4-chloro-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 115627296
2-amino-N-(5-methyl-3-pyridinyl)-5-nitrobenzamide
CID 102977040
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
N-(6-bromo-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 47363958
2-bromo-N-[2-[(3-nitroanilino)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 70866062
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
CID 79497144
2-methyl-5-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 60594295

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane?
The IUPAC name of N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane (CID 144657224) is N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane.
What is the SMILES notation for N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane?
The canonical SMILES for N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane is CC.CC(=O)c1cc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3C)cnc2[nH]1.
What is the InChIKey of N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane?
The InChIKey is SKTQFBRGMODKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4.C2H6/c1-9-3-4-13(21(24)25)7-14(9)17(23)19-12-5-11-6-15(10(2)22)20-16(11)18-8-12;1-2/h3-8H,1-2H3,(H,18,20)(H,19,23);1-2H3.
What are the key properties of N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane?
N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane has a molecular weight of 368.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane is sourced from PubChem (CID 144657224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).