methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate

C24H22N4O5S — CID 167504646

IUPACmethyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(/C(N)=N/N)c2)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H22N4O5S/c1-15-6-8-18(9-7-15)34(30,31)28-13-12-19-20(28)10-11-21(22(19)24(29)32-2)33-17-5-3-4-16(14-17)23(25)27-26/h3-14H,26H2,1-2H3,(H2,25,27)
InChIKeyNRVKIUROCNWJDA-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.34
Rot. Bonds6

About methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate

methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate (PubChem CID 167504646) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate
PubChem CID167504646
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Namemethyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(/C(N)=N/N)c2)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H22N4O5S/c1-15-6-8-18(9-7-15)34(30,31)28-13-12-19-20(28)10-11-21(22(19)24(29)32-2)33-17-5-3-4-16(14-17)23(25)27-26/h3-14H,26H2,1-2H3,(H2,25,27)
InChIKeyNRVKIUROCNWJDA-UHFFFAOYSA-N
XLogP3.34
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504452
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
4-bromo-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771360
4-ethenyl-5-(3-isocyanophenoxy)-1-(4-methylphenyl)sulfonylindole
CID 171771328
(NE)-N-[[1-(4-methylphenyl)sulfonylindol-4-yl]methylidene]hydroxylamine
CID 89415724
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
3-chloro-4-[4-chloro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyaniline
CID 164606555
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
The IUPAC name of methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate (CID 167504646) is methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
The canonical SMILES for methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate is COC(=O)c1c(Oc2cccc(/C(N)=N/N)c2)ccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
The InChIKey is NRVKIUROCNWJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-15-6-8-18(9-7-15)34(30,31)28-13-12-19-20(28)10-11-21(22(19)24(29)32-2)33-17-5-3-4-16(14-17)23(25)27-26/h3-14H,26H2,1-2H3,(H2,25,27).
What are the key properties of methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate?
methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate is sourced from PubChem (CID 167504646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).