5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole

C16H23BrN2O2 — CID 10641899

IUPAC5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole
SMILESCCCCCCN1CCc2c(C)c(Br)c(C)c([N+](=O)[O-])c21
InChIInChI=1S/C16H23BrN2O2/c1-4-5-6-7-9-18-10-8-13-11(2)14(17)12(3)15(16(13)18)19(20)21/h4-10H2,1-3H3
InChIKeyMXASZZFQZCSSHI-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.92
Rot. Bonds6

About 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole

5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole (PubChem CID 10641899) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole
PubChem CID10641899
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole
SMILESCCCCCCN1CCc2c(C)c(Br)c(C)c([N+](=O)[O-])c21
InChIInChI=1S/C16H23BrN2O2/c1-4-5-6-7-9-18-10-8-13-11(2)14(17)12(3)15(16(13)18)19(20)21/h4-10H2,1-3H3
InChIKeyMXASZZFQZCSSHI-UHFFFAOYSA-N
XLogP4.92
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
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

methyl 6-methyl-7-nitro-1-octyl-2,3-dihydroindole-5-carboxylate
CID 22247299
1-hexyl-4-methyl-2,3-dihydropyridin-6-one
CID 25137379
2,3,4,5-tetranitro-1-pentylpyrrole
CID 141142612
N-(1-hexyl-4,6-dimethyl-2,3-dihydroindol-7-yl)-2-methylpropanamide
CID 10784241
N-[5-(methanesulfonamido)-4,6-dimethyl-1-pentyl-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
CID 10092947
1,3-dioctylimidazolidin-2-one
CID 19987667
N-(4,6-dimethyl-1-octyl-2,3-dihydroindol-7-yl)-2,2-dimethylpropanamide;hydrochloride
CID 44578652
2-[8-(2,2-dimethylpropanoylamino)-5,7-dimethyl-1-octyl-3,4-dihydro-2H-quinolin-6-yl]acetic acid
CID 22247343
5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 71507942
1-decyl-1,3-diazinane-2,4-dione
CID 77019056
1-hexyl-2-methyl-3-nitropyrrole
CID 15270101
1-dodecylpyrrolidin-2-one
CID 70222371

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole?
The IUPAC name of 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole (CID 10641899) is 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole.
What is the SMILES notation for 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole?
The canonical SMILES for 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole is CCCCCCN1CCc2c(C)c(Br)c(C)c([N+](=O)[O-])c21.
What is the InChIKey of 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole?
The InChIKey is MXASZZFQZCSSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-5-6-7-9-18-10-8-13-11(2)14(17)12(3)15(16(13)18)19(20)21/h4-10H2,1-3H3.
What are the key properties of 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole?
5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole has a molecular weight of 355.28 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hexyl-4,6-dimethyl-7-nitro-2,3-dihydroindole is sourced from PubChem (CID 10641899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).