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

C24H18N2O3S — CID 171771328

IUPAC4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
SMILES[C-]#[N+]c1cccc(Oc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2C=C)c1
InChIInChI=1S/C24H18N2O3S/c1-4-21-22-14-15-26(30(27,28)20-10-8-17(2)9-11-20)23(22)12-13-24(21)29-19-7-5-6-18(16-19)25-3/h4-16H,1H2,2H3
InChIKeyCMEIHGUHJDQYJO-UHFFFAOYSA-N
MW414.49 g/mol
LogP6.17
Rot. Bonds5

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

4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole (PubChem CID 171771328) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
PubChem CID171771328
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
SMILES[C-]#[N+]c1cccc(Oc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2C=C)c1
InChIInChI=1S/C24H18N2O3S/c1-4-21-22-14-15-26(30(27,28)20-10-8-17(2)9-11-20)23(22)12-13-24(21)29-19-7-5-6-18(16-19)25-3/h4-16H,1H2,2H3
InChIKeyCMEIHGUHJDQYJO-UHFFFAOYSA-N
XLogP6.17
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 56.17
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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Related Compounds

4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771360
6-fluoro-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonyl-4-methylsulfanylindole
CID 171771317
methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504452
methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504646
4-ethenyl-6-fluoro-1-(4-methylphenyl)sulfonyl-5-[3-(1H-pyrazol-5-yl)phenoxy]indole
CID 171076850
3-chloro-4-[4-chloro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyaniline
CID 164606555
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
4-ethenyl-1-(2-methoxy-5-methylphenyl)sulfonylindole
CID 68716584
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole (CID 171771328) is 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole is [C-]#[N+]c1cccc(Oc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2C=C)c1.
What is the InChIKey of 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is CMEIHGUHJDQYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-4-21-22-14-15-26(30(27,28)20-10-8-17(2)9-11-20)23(22)12-13-24(21)29-19-7-5-6-18(16-19)25-3/h4-16H,1H2,2H3.
What are the key properties of 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole?
4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 414.49 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 171771328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).