4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole

C22H15BrN2O3S — CID 171771360

IUPAC4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
SMILES[C-]#[N+]c1cccc(Oc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2Br)c1
InChIInChI=1S/C22H15BrN2O3S/c1-15-6-8-18(9-7-15)29(26,27)25-13-12-19-20(25)10-11-21(22(19)23)28-17-5-3-4-16(14-17)24-2/h3-14H,1H3
InChIKeyMFJADFFFAPUGMM-UHFFFAOYSA-N
MW467.34 g/mol
LogP6.29
Rot. Bonds4

About 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole

4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole (PubChem CID 171771360) has the molecular formula C22H15BrN2O3S and a molecular weight of 467.34 g/mol. Its IUPAC name is 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
PubChem CID171771360
Molecular FormulaC22H15BrN2O3S
Molecular Weight467.34 g/mol
Exact Mass466.00
IUPAC Name4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
SMILES[C-]#[N+]c1cccc(Oc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2Br)c1
InChIInChI=1S/C22H15BrN2O3S/c1-15-6-8-18(9-7-15)29(26,27)25-13-12-19-20(25)10-11-21(22(19)23)28-17-5-3-4-16(14-17)24-2/h3-14H,1H3
InChIKeyMFJADFFFAPUGMM-UHFFFAOYSA-N
XLogP6.29
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole (CID 171771360) is 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole is [C-]#[N+]c1cccc(Oc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2Br)c1.
What is the InChIKey of 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is MFJADFFFAPUGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O3S/c1-15-6-8-18(9-7-15)29(26,27)25-13-12-19-20(25)10-11-21(22(19)23)28-17-5-3-4-16(14-17)24-2/h3-14H,1H3.
What are the key properties of 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 467.34 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 171771360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).