1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole

C15H10BrFN2O2 — CID 114936134

IUPAC1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole
SMILESO=[N+]([O-])c1cccc2ccn(Cc3cccc(F)c3Br)c12
InChIInChI=1S/C15H10BrFN2O2/c16-14-11(4-1-5-12(14)17)9-18-8-7-10-3-2-6-13(15(10)18)19(20)21/h1-8H,9H2
InChIKeyHDXFJYULWQEUTQ-UHFFFAOYSA-N
MW349.16 g/mol
LogP4.50
Rot. Bonds3

About 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole

1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole (PubChem CID 114936134) has the molecular formula C15H10BrFN2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole.

Molecular Properties

Compound Name1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole
PubChem CID114936134
Molecular FormulaC15H10BrFN2O2
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Name1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole
SMILESO=[N+]([O-])c1cccc2ccn(Cc3cccc(F)c3Br)c12
InChIInChI=1S/C15H10BrFN2O2/c16-14-11(4-1-5-12(14)17)9-18-8-7-10-3-2-6-13(15(10)18)19(20)21/h1-8H,9H2
InChIKeyHDXFJYULWQEUTQ-UHFFFAOYSA-N
XLogP4.50
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(5-fluoro-2-methylphenyl)methyl]-7-nitroindole
CID 105375371
1-[(2,5-dichlorophenyl)methyl]-7-nitroindole
CID 114936220
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 114935559
1-but-3-enyl-7-nitroindole
CID 114936238
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
1-[(5-methyl-3-pyridinyl)methyl]-7-nitroindole
CID 102879264
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
CID 114936188

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole?
The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole (CID 114936134) is 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole.
What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole?
The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole is O=[N+]([O-])c1cccc2ccn(Cc3cccc(F)c3Br)c12.
What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole?
The InChIKey is HDXFJYULWQEUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2/c16-14-11(4-1-5-12(14)17)9-18-8-7-10-3-2-6-13(15(10)18)19(20)21/h1-8H,9H2.
What are the key properties of 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole?
1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole has a molecular weight of 349.16 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-fluorophenyl)methyl]-7-nitroindole is sourced from PubChem (CID 114936134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).