1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C16H13N3O4 — CID 3999418

IUPAC1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2c[nH]c3ccccc23)c([N+](=O)[O-])n1
InChIInChI=1S/C16H13N3O4/c1-10-6-7-15(16(18-10)19(21)22)23-9-14(20)12-8-17-13-5-3-2-4-11(12)13/h2-8,17H,9H2,1H3
InChIKeyUWDHEVGGPCZBIY-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.04
Rot. Bonds5

About 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 3999418) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID3999418
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)c2c[nH]c3ccccc23)c([N+](=O)[O-])n1
InChIInChI=1S/C16H13N3O4/c1-10-6-7-15(16(18-10)19(21)22)23-9-14(20)12-8-17-13-5-3-2-4-11(12)13/h2-8,17H,9H2,1H3
InChIKeyUWDHEVGGPCZBIY-UHFFFAOYSA-N
XLogP3.04
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
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

1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3251156
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3421797
1-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 4241541
1-(1H-indol-3-yl)-2-(4-methoxyphenoxy)ethanone
CID 3161158
1-(1H-indol-3-yl)-2-(2-nitropyridin-3-yl)oxyethanone
CID 3411203
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitropyridin-3-yl)oxyethanone
CID 4355998
N-[4-(3-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-7-yl]-1H-indole-3-carboxamide
CID 134807764
1-(1H-indol-3-yl)-2-phenoxyethanone
CID 2219527
1-(5-methoxy-1H-indol-3-yl)-2-pyridin-4-yloxyethanone
CID 118738076
2-[1-[[5-(2-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide
CID 175164518
2-[1-[[5-(3-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide
CID 175164562
2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide
CID 175171610

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 3999418) is 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(OCC(=O)c2c[nH]c3ccccc23)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is UWDHEVGGPCZBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-6-7-15(16(18-10)19(21)22)23-9-14(20)12-8-17-13-5-3-2-4-11(12)13/h2-8,17H,9H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 311.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 3999418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).