3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole

C21H12BrFN2O — CID 123579711

IUPAC3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H12BrFN2O/c1-24-15-4-11-21-19(12-15)20(22)13-25(21)16-5-9-18(10-6-16)26-17-7-2-14(23)3-8-17/h2-13H
InChIKeyVEEFFADFEDLRSP-UHFFFAOYSA-N
MW407.24 g/mol
LogP6.88
Rot. Bonds3

About 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole

3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole (PubChem CID 123579711) has the molecular formula C21H12BrFN2O and a molecular weight of 407.24 g/mol. Its IUPAC name is 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole.

Molecular Properties

Compound Name3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole
PubChem CID123579711
Molecular FormulaC21H12BrFN2O
Molecular Weight407.24 g/mol
Exact Mass406.01
IUPAC Name3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole
SMILES[C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H12BrFN2O/c1-24-15-4-11-21-19(12-15)20(22)13-25(21)16-5-9-18(10-6-16)26-17-7-2-14(23)3-8-17/h2-13H
InChIKeyVEEFFADFEDLRSP-UHFFFAOYSA-N
XLogP6.88
TPSA18.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.24
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-1H-indole
CID 775715
1-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]indol-5-amine
CID 71520876
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 118720773
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 118720778
2-[1-(4-Phenoxyphenyl)indol-3-yl]ethanamine
CID 54765765
(2-((3-Bromo-1-(4-fluorophenethyl)-1H-indol-4-yl)oxy)pyridin-4-yl)methanamine hydrochloride
CID 122516164
(2-((1-(4-Fluorophenethyl)-1H-indol-4-yl)oxy)pyridin-4-yl)methanamine hydrochloride
CID 122516191
[3-(4-Fluoro-phenoxy)-propyl]-methyl-(1-methyl-1H-indol-3-ylmethyl)-amine
CID 11088692
N-(4-methoxyphenyl)-N,1-dimethylindol-5-amine
CID 90671565
N-methyl-2-(1-methylindol-3-yl)-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 127031897
(2R)-1-[5-[(2-fluorophenyl)methoxy]indol-1-yl]-N,N-dimethylpropan-2-amine
CID 168939607
(2R)-1-[5-[(3-fluorophenyl)methoxy]indol-1-yl]-N,N-dimethylpropan-2-amine
CID 168939614

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole?
The IUPAC name of 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole (CID 123579711) is 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole.
What is the SMILES notation for 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole?
The canonical SMILES for 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole is [C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole?
The InChIKey is VEEFFADFEDLRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrFN2O/c1-24-15-4-11-21-19(12-15)20(22)13-25(21)16-5-9-18(10-6-16)26-17-7-2-14(23)3-8-17/h2-13H.
What are the key properties of 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole?
3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole has a molecular weight of 407.24 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(4-fluorophenoxy)phenyl]-5-isocyanoindole is sourced from PubChem (CID 123579711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).