N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

C17H13N3O4 — CID 10426330

IUPACN-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
SMILESO=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13N3O4/c21-16(17(22)19-9-11-4-2-1-3-5-11)14-10-18-15-7-6-12(20(23)24)8-13(14)15/h1-8,10,18H,9H2,(H,19,22)
InChIKeyJYXHNHBKWZQGLB-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.58
Rot. Bonds5

About N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide (PubChem CID 10426330) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
PubChem CID10426330
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
SMILESO=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13N3O4/c21-16(17(22)19-9-11-4-2-1-3-5-11)14-10-18-15-7-6-12(20(23)24)8-13(14)15/h1-8,10,18H,9H2,(H,19,22)
InChIKeyJYXHNHBKWZQGLB-UHFFFAOYSA-N
XLogP2.58
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

Tryptamide
CID 65768
1H-indole-3-carboxamide
CID 2192542
Indole, 3-(dimethylaminoacetyl)-
CID 34863
1-(1H-Indol-3-yl)-2-(1-piperidinyl)ethanone
CID 34864
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
Calothrixin A
CID 9926867
Indole, 3-((diethylamino)acetyl)-
CID 56375
Indole-3-glyoxylamide, N-isopropyl-1-methyl-
CID 41501
N-(1H-indol-5-yl)benzamide
CID 2814138
4-fluoro-N-(1H-indol-5-yl)benzamide
CID 2814506
(3s)-3-(1h-Indol-3-Ylmethyl)-3,4-Dihydro-1h-1,4-Benzodiazepine-2,5-Dione
CID 10017963
N-(indol-3-ylglyoxylyl)benzylamine
CID 3149447

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide (CID 10426330) is N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide is O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is JYXHNHBKWZQGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-16(17(22)19-9-11-4-2-1-3-5-11)14-10-18-15-7-6-12(20(23)24)8-13(14)15/h1-8,10,18H,9H2,(H,19,22).
What are the key properties of N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide?
N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 323.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 10426330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).