1-(2-butoxyethyl)-6-nitroindole

C14H18N2O3 — CID 116621040

IUPAC1-(2-butoxyethyl)-6-nitroindole
SMILESCCCCOCCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H18N2O3/c1-2-3-9-19-10-8-15-7-6-12-4-5-13(16(17)18)11-14(12)15/h4-7,11H,2-3,8-10H2,1H3
InChIKeyDSDBVTJHXAYFOJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.37
Rot. Bonds7

About 1-(2-butoxyethyl)-6-nitroindole

1-(2-butoxyethyl)-6-nitroindole (PubChem CID 116621040) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-6-nitroindole.

Molecular Properties

Compound Name1-(2-butoxyethyl)-6-nitroindole
PubChem CID116621040
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(2-butoxyethyl)-6-nitroindole
SMILESCCCCOCCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H18N2O3/c1-2-3-9-19-10-8-15-7-6-12-4-5-13(16(17)18)11-14(12)15/h4-7,11H,2-3,8-10H2,1H3
InChIKeyDSDBVTJHXAYFOJ-UHFFFAOYSA-N
XLogP3.37
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-butoxyethyl)-5-nitroindole
CID 116619151
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
tert-butyl-dimethyl-[2-(6-nitroindol-1-yl)ethoxy]silane
CID 69073629
1-(3-methylbutyl)-6-nitroindole
CID 116621059
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
CID 116621000
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558
1-but-2-ynyl-6-nitroindole
CID 116620986
N-(3-butoxypropyl)-6-nitroquinolin-2-amine
CID 78894533

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-6-nitroindole?
The IUPAC name of 1-(2-butoxyethyl)-6-nitroindole (CID 116621040) is 1-(2-butoxyethyl)-6-nitroindole.
What is the SMILES notation for 1-(2-butoxyethyl)-6-nitroindole?
The canonical SMILES for 1-(2-butoxyethyl)-6-nitroindole is CCCCOCCn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(2-butoxyethyl)-6-nitroindole?
The InChIKey is DSDBVTJHXAYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-3-9-19-10-8-15-7-6-12-4-5-13(16(17)18)11-14(12)15/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 1-(2-butoxyethyl)-6-nitroindole?
1-(2-butoxyethyl)-6-nitroindole has a molecular weight of 262.31 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-6-nitroindole is sourced from PubChem (CID 116621040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).