7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole

C26H23BrN4O4 — CID 159080087

IUPAC7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole
SMILESCCn1ccc2cc([N+](=O)[O-])cc(-c3ccccc3)c21.CCn1ccc2cc([N+](=O)[O-])cc(Br)c21
InChIInChI=1S/C16H14N2O2.C10H9BrN2O2/c1-2-17-9-8-13-10-14(18(19)20)11-15(16(13)17)12-6-4-3-5-7-12;1-2-12-4-3-7-5-8(13(14)15)6-9(11)10(7)12/h3-11H,2H2,1H3;3-6H,2H2,1H3
InChIKeyKATAMZJLRUGDMC-UHFFFAOYSA-N
MW535.40 g/mol
LogP7.57
Rot. Bonds5

About 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole

7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole (PubChem CID 159080087) has the molecular formula C26H23BrN4O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole.

Molecular Properties

Compound Name7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole
PubChem CID159080087
Molecular FormulaC26H23BrN4O4
Molecular Weight535.40 g/mol
Exact Mass534.09
IUPAC Name7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole
SMILESCCn1ccc2cc([N+](=O)[O-])cc(-c3ccccc3)c21.CCn1ccc2cc([N+](=O)[O-])cc(Br)c21
InChIInChI=1S/C16H14N2O2.C10H9BrN2O2/c1-2-17-9-8-13-10-14(18(19)20)11-15(16(13)17)12-6-4-3-5-7-12;1-2-12-4-3-7-5-8(13(14)15)6-9(11)10(7)12/h3-11H,2H2,1H3;3-6H,2H2,1H3
InChIKeyKATAMZJLRUGDMC-UHFFFAOYSA-N
XLogP7.57
TPSA96.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.40
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-methyl-5-nitro-7-phenylindole
CID 90152995
5-nitro-7-phenylindole-1-carboxylic acid
CID 141402933
5-nitro-7-(4-phenylphenyl)-1H-indole
CID 90152990
1-methyl-6-(4-nitrophenyl)-7-phenylindole
CID 134952632
1-methyl-5-nitro-7-phenyl-2,3-dihydroindole
CID 163907775
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
1-methyl-5-nitro-7-(trifluoromethyl)indole
CID 146296939
1-(2-hydroxy-5-nitro-3-phenylphenyl)ethanone
CID 11747254
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713
2-(2-bromo-5-nitrophenyl)-4-phenyl-1,3-thiazole
CID 169336469

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole?
The IUPAC name of 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole (CID 159080087) is 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole.
What is the SMILES notation for 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole?
The canonical SMILES for 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole is CCn1ccc2cc([N+](=O)[O-])cc(-c3ccccc3)c21.CCn1ccc2cc([N+](=O)[O-])cc(Br)c21.
What is the InChIKey of 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole?
The InChIKey is KATAMZJLRUGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.C10H9BrN2O2/c1-2-17-9-8-13-10-14(18(19)20)11-15(16(13)17)12-6-4-3-5-7-12;1-2-12-4-3-7-5-8(13(14)15)6-9(11)10(7)12/h3-11H,2H2,1H3;3-6H,2H2,1H3.
What are the key properties of 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole?
7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole has a molecular weight of 535.40 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-ethyl-5-nitroindole;1-ethyl-5-nitro-7-phenylindole is sourced from PubChem (CID 159080087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).