ethyl 3-(5-nitroindol-1-yl)hexanoate

C16H20N2O4 — CID 67427314

IUPACethyl 3-(5-nitroindol-1-yl)hexanoate
SMILESCCCC(CC(=O)OCC)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N2O4/c1-3-5-13(11-16(19)22-4-2)17-9-8-12-10-14(18(20)21)6-7-15(12)17/h6-10,13H,3-5,11H2,1-2H3
InChIKeyKTASAOWVSNCOQV-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.84
Rot. Bonds7

About ethyl 3-(5-nitroindol-1-yl)hexanoate

ethyl 3-(5-nitroindol-1-yl)hexanoate (PubChem CID 67427314) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-(5-nitroindol-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 3-(5-nitroindol-1-yl)hexanoate
PubChem CID67427314
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-(5-nitroindol-1-yl)hexanoate
SMILESCCCC(CC(=O)OCC)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N2O4/c1-3-5-13(11-16(19)22-4-2)17-9-8-12-10-14(18(20)21)6-7-15(12)17/h6-10,13H,3-5,11H2,1-2H3
InChIKeyKTASAOWVSNCOQV-UHFFFAOYSA-N
XLogP3.84
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
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

2-(5-nitroindol-1-yl)propyl acetate
CID 174507560
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CID 141070113
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CID 60756249
ethane;5-nitro-1-propan-2-ylindole
CID 143287721
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
CID 174549983
butyl 5-nitroindole-1-carboxylate
CID 174572315
ethyl 2-(5-bromoindol-1-yl)pentanoate
CID 113345781
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
CID 141237772
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
5-nitroindol-1-amine
CID 10583430

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-nitroindol-1-yl)hexanoate?
The IUPAC name of ethyl 3-(5-nitroindol-1-yl)hexanoate (CID 67427314) is ethyl 3-(5-nitroindol-1-yl)hexanoate.
What is the SMILES notation for ethyl 3-(5-nitroindol-1-yl)hexanoate?
The canonical SMILES for ethyl 3-(5-nitroindol-1-yl)hexanoate is CCCC(CC(=O)OCC)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of ethyl 3-(5-nitroindol-1-yl)hexanoate?
The InChIKey is KTASAOWVSNCOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-5-13(11-16(19)22-4-2)17-9-8-12-10-14(18(20)21)6-7-15(12)17/h6-10,13H,3-5,11H2,1-2H3.
What are the key properties of ethyl 3-(5-nitroindol-1-yl)hexanoate?
ethyl 3-(5-nitroindol-1-yl)hexanoate has a molecular weight of 304.35 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-nitroindol-1-yl)hexanoate is sourced from PubChem (CID 67427314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).