methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate

C24H18N2O5S — CID 167504452

IUPACmethyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(C#N)c2)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H18N2O5S/c1-16-6-8-19(9-7-16)32(28,29)26-13-12-20-21(26)10-11-22(23(20)24(27)30-2)31-18-5-3-4-17(14-18)15-25/h3-14H,1-2H3
InChIKeyCCDPTZDYECTQHH-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.64
Rot. Bonds5

About methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate

methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate (PubChem CID 167504452) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
PubChem CID167504452
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Namemethyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(C#N)c2)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H18N2O5S/c1-16-6-8-19(9-7-16)32(28,29)26-13-12-20-21(26)10-11-22(23(20)24(27)30-2)31-18-5-3-4-17(14-18)15-25/h3-14H,1-2H3
InChIKeyCCDPTZDYECTQHH-UHFFFAOYSA-N
XLogP4.64
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504646
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771360
4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771328
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
methyl 5-(3-cyanophenoxy)-6-fluoro-1-iodosulfanylindole-4-carboxylate
CID 167504582
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
(NE)-N-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylidene]hydroxylamine
CID 89415724
4-(3-cyanophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66766760
3-chloro-4-[4-chloro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyaniline
CID 164606555

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
The IUPAC name of methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate (CID 167504452) is methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate.
What is the SMILES notation for methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
The canonical SMILES for methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate is COC(=O)c1c(Oc2cccc(C#N)c2)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
The InChIKey is CCDPTZDYECTQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-16-6-8-19(9-7-16)32(28,29)26-13-12-20-21(26)10-11-22(23(20)24(27)30-2)31-18-5-3-4-17(14-18)15-25/h3-14H,1-2H3.
What are the key properties of methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate is sourced from PubChem (CID 167504452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).