5-nitro-3-octyl-2,3-dihydro-1H-indole

C16H24N2O2 — CID 106985809

IUPAC5-nitro-3-octyl-2,3-dihydro-1H-indole
SMILESCCCCCCCCC1CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H24N2O2/c1-2-3-4-5-6-7-8-13-12-17-16-10-9-14(18(19)20)11-15(13)16/h9-11,13,17H,2-8,12H2,1H3
InChIKeyIYTMXQHKKNMNTO-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.85
Rot. Bonds8

About 5-nitro-3-octyl-2,3-dihydro-1H-indole

5-nitro-3-octyl-2,3-dihydro-1H-indole (PubChem CID 106985809) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-nitro-3-octyl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-nitro-3-octyl-2,3-dihydro-1H-indole
PubChem CID106985809
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name5-nitro-3-octyl-2,3-dihydro-1H-indole
SMILESCCCCCCCCC1CNc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H24N2O2/c1-2-3-4-5-6-7-8-13-12-17-16-10-9-14(18(19)20)11-15(13)16/h9-11,13,17H,2-8,12H2,1H3
InChIKeyIYTMXQHKKNMNTO-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
CID 106986014
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
CID 70486811
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
CID 106986908
N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
CID 76853856
2-butyl-6-nitro-2,3-dihydro-1H-indole
CID 151493892
1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione
CID 4182576
5-nitro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106986424
8-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 102393318
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-octyl-2,3-dihydro-1H-indole?
The IUPAC name of 5-nitro-3-octyl-2,3-dihydro-1H-indole (CID 106985809) is 5-nitro-3-octyl-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-nitro-3-octyl-2,3-dihydro-1H-indole?
The canonical SMILES for 5-nitro-3-octyl-2,3-dihydro-1H-indole is CCCCCCCCC1CNc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-3-octyl-2,3-dihydro-1H-indole?
The InChIKey is IYTMXQHKKNMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-3-4-5-6-7-8-13-12-17-16-10-9-14(18(19)20)11-15(13)16/h9-11,13,17H,2-8,12H2,1H3.
What are the key properties of 5-nitro-3-octyl-2,3-dihydro-1H-indole?
5-nitro-3-octyl-2,3-dihydro-1H-indole has a molecular weight of 276.38 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-octyl-2,3-dihydro-1H-indole is sourced from PubChem (CID 106985809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).