1-[2-(4-nitrophenyl)indol-1-yl]ethanone

C16H12N2O3 — CID 134941186

IUPAC1-[2-(4-nitrophenyl)indol-1-yl]ethanone
SMILESCC(=O)n1c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc21
InChIInChI=1S/C16H12N2O3/c1-11(19)17-15-5-3-2-4-13(15)10-16(17)12-6-8-14(9-7-12)18(20)21/h2-10H,1H3
InChIKeyIPUJGZNZLJCKEJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.88
Rot. Bonds2

About 1-[2-(4-nitrophenyl)indol-1-yl]ethanone

1-[2-(4-nitrophenyl)indol-1-yl]ethanone (PubChem CID 134941186) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)indol-1-yl]ethanone
PubChem CID134941186
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name1-[2-(4-nitrophenyl)indol-1-yl]ethanone
SMILESCC(=O)n1c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc21
InChIInChI=1S/C16H12N2O3/c1-11(19)17-15-5-3-2-4-13(15)10-16(17)12-6-8-14(9-7-12)18(20)21/h2-10H,1H3
InChIKeyIPUJGZNZLJCKEJ-UHFFFAOYSA-N
XLogP3.88
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-butyl-2-(4-nitrophenyl)indole
CID 12654268
1-(5-chloro-2-phenylindol-1-yl)ethanone
CID 14493114
1-[2-(1-methyl-2-phenylindol-3-yl)indol-1-yl]ethanone
CID 134952924
1-nitro-2-phenylindole
CID 142605461
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356
(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6080439
2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037
(2-chlorophenyl)-(2-phenylindol-1-yl)methanone
CID 146166145
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
1-(4-nitrophenyl)imidazo[1,2-a]quinoxalin-4-amine
CID 67545844
1-[2-[1-acetyl-4,6-dimethoxy-3-(4-nitrophenyl)indol-2-yl]-4,6-dimethoxy-3-(4-nitrophenyl)indol-1-yl]ethanone
CID 102410419
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)indol-1-yl]ethanone?
The IUPAC name of 1-[2-(4-nitrophenyl)indol-1-yl]ethanone (CID 134941186) is 1-[2-(4-nitrophenyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(4-nitrophenyl)indol-1-yl]ethanone?
The canonical SMILES for 1-[2-(4-nitrophenyl)indol-1-yl]ethanone is CC(=O)n1c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc21.
What is the InChIKey of 1-[2-(4-nitrophenyl)indol-1-yl]ethanone?
The InChIKey is IPUJGZNZLJCKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-11(19)17-15-5-3-2-4-13(15)10-16(17)12-6-8-14(9-7-12)18(20)21/h2-10H,1H3.
What are the key properties of 1-[2-(4-nitrophenyl)indol-1-yl]ethanone?
1-[2-(4-nitrophenyl)indol-1-yl]ethanone has a molecular weight of 280.28 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)indol-1-yl]ethanone is sourced from PubChem (CID 134941186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).