1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole

C13H16N2O4 — CID 116619105

IUPAC1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
SMILESCOCCOCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H16N2O4/c1-18-8-9-19-7-6-14-5-4-11-10-12(15(16)17)2-3-13(11)14/h2-5,10H,6-9H2,1H3
InChIKeyZAIQCJUBQVLTDG-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.21
Rot. Bonds7

About 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole

1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole (PubChem CID 116619105) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
PubChem CID116619105
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
SMILESCOCCOCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H16N2O4/c1-18-8-9-19-7-6-14-5-4-11-10-12(15(16)17)2-3-13(11)14/h2-5,10H,6-9H2,1H3
InChIKeyZAIQCJUBQVLTDG-UHFFFAOYSA-N
XLogP2.21
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
1-(2-butoxyethyl)-5-nitroindole
CID 116619151
1-(2-butoxyethyl)-6-nitroindole
CID 116621040
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
1-(4-azidobutyl)-5-nitroindole
CID 123221033
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole (CID 116619105) is 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole is COCCOCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole?
The InChIKey is ZAIQCJUBQVLTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-18-8-9-19-7-6-14-5-4-11-10-12(15(16)17)2-3-13(11)14/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole?
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole has a molecular weight of 264.28 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole is sourced from PubChem (CID 116619105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).