N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide

C17H16N4O4 — CID 154121473

IUPACN-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide
SMILESCCn1c([N+](=O)[O-])cnc1C=C1Cc2cc(NC(C)=O)ccc2C1=O
InChIInChI=1S/C17H16N4O4/c1-3-20-15(18-9-16(20)21(24)25)8-12-6-11-7-13(19-10(2)22)4-5-14(11)17(12)23/h4-5,7-9H,3,6H2,1-2H3,(H,19,22)
InChIKeyUOCMSTAGMGBWPC-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.59
Rot. Bonds4

About N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide

N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide (PubChem CID 154121473) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide
PubChem CID154121473
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide
SMILESCCn1c([N+](=O)[O-])cnc1C=C1Cc2cc(NC(C)=O)ccc2C1=O
InChIInChI=1S/C17H16N4O4/c1-3-20-15(18-9-16(20)21(24)25)8-12-6-11-7-13(19-10(2)22)4-5-14(11)17(12)23/h4-5,7-9H,3,6H2,1-2H3,(H,19,22)
InChIKeyUOCMSTAGMGBWPC-UHFFFAOYSA-N
XLogP2.59
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate
CID 154246344
(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6434498
N-(1-ethyl-2-oxo-3H-indol-5-yl)acetamide
CID 20933157
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
CID 174870539
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
2-(4-acetamidophenyl)-N-(9H-fluoren-2-yl)acetamide
CID 30755196
(2E)-5-hydroxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-3H-inden-1-one
CID 167437450
N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)acetamide
CID 10533346
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetamide
CID 110459252
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
5-acetamido-1-ethyl-N-[5-(methoxyamino)-2-pyridinyl]indole-2-carboxamide
CID 142226306
N-(3-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 134052238

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide?
The IUPAC name of N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide (CID 154121473) is N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide.
What is the SMILES notation for N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide?
The canonical SMILES for N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide is CCn1c([N+](=O)[O-])cnc1C=C1Cc2cc(NC(C)=O)ccc2C1=O.
What is the InChIKey of N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide?
The InChIKey is UOCMSTAGMGBWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-3-20-15(18-9-16(20)21(24)25)8-12-6-11-7-13(19-10(2)22)4-5-14(11)17(12)23/h4-5,7-9H,3,6H2,1-2H3,(H,19,22).
What are the key properties of N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide?
N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide has a molecular weight of 340.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide is sourced from PubChem (CID 154121473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).