methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate

C24H22N2O5S — CID 23628428

IUPACmethyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=N/OCc1ccccc1)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H22N2O5S/c1-17-8-11-20(12-9-17)32(28,29)26-15-22(25-31-16-18-6-4-3-5-7-18)21-14-19(24(27)30-2)10-13-23(21)26/h3-14H,15-16H2,1-2H3/b25-22+
InChIKeyAQVMNNUCLGEZTA-YYDJUVGSSA-N
MW450.52 g/mol
LogP3.91
Rot. Bonds6

About methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate

methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate (PubChem CID 23628428) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate
PubChem CID23628428
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Namemethyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=N/OCc1ccccc1)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H22N2O5S/c1-17-8-11-20(12-9-17)32(28,29)26-15-22(25-31-16-18-6-4-3-5-7-18)21-14-19(24(27)30-2)10-13-23(21)26/h3-14H,15-16H2,1-2H3/b25-22+
InChIKeyAQVMNNUCLGEZTA-YYDJUVGSSA-N
XLogP3.91
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 175204048
methyl 4-[5-(4-methylphenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinolin-3-yl]benzoate
CID 134852454
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
CID 71507854
methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate
CID 121301448
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477
methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate?
The IUPAC name of methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate (CID 23628428) is methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate.
What is the SMILES notation for methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate?
The canonical SMILES for methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate is COC(=O)c1ccc2c(c1)/C(=N/OCc1ccccc1)CN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate?
The InChIKey is AQVMNNUCLGEZTA-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-17-8-11-20(12-9-17)32(28,29)26-15-22(25-31-16-18-6-4-3-5-7-18)21-14-19(24(27)30-2)10-13-23(21)26/h3-14H,15-16H2,1-2H3/b25-22+.
What are the key properties of methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate?
methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate is sourced from PubChem (CID 23628428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).