methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate

C25H24N2O5S — CID 164611615

IUPACmethyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O5S/c1-31-25(28)20-12-10-19(11-13-20)18-26-15-17-32-24-9-5-8-23-22(24)14-16-27(23)33(29,30)21-6-3-2-4-7-21/h2-14,16,26H,15,17-18H2,1H3
InChIKeyIJUVLRQDHNRBCW-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.83
Rot. Bonds9

About methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate

methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate (PubChem CID 164611615) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate
PubChem CID164611615
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namemethyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O5S/c1-31-25(28)20-12-10-19(11-13-20)18-26-15-17-32-24-9-5-8-23-22(24)14-16-27(23)33(29,30)21-6-3-2-4-7-21/h2-14,16,26H,15,17-18H2,1H3
InChIKeyIJUVLRQDHNRBCW-UHFFFAOYSA-N
XLogP3.83
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate with MolForge

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Related Compounds

Zafirlukast
CID 5717
Bopindolol
CID 44112
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-methylindol-5-yl]carbamate
CID 14626814
cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)indol-5-yl]carbamate
CID 14626816
N-[3-(4-Benzenesulfonylaminocarbonyl-2-methoxy-benzyl)-1-methyl-1H-indol-5-yl]-2-cyclopentyl-acetamide
CID 14626819
cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indol-6-yl]carbamate
CID 14753014
N-(4-[6-(2-cyclopentylacetamido)indol-1-ylmethyl]-3-methoxybenzoyl)benzenesulphonamide
CID 14753021
{1-Formyl-3-[2-methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester
CID 15872199
{3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1H-indol-5-yl}-carbamic acid cyclopentyl ester
CID 44461163
Anthranilic acid deriv., 22
CID 25263376
Anthranilic acid deriv., 28
CID 25263382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate (CID 164611615) is methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate?
The InChIKey is IJUVLRQDHNRBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-31-25(28)20-12-10-19(11-13-20)18-26-15-17-32-24-9-5-8-23-22(24)14-16-27(23)33(29,30)21-6-3-2-4-7-21/h2-14,16,26H,15,17-18H2,1H3.
What are the key properties of methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate?
methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate has a molecular weight of 464.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]benzoate is sourced from PubChem (CID 164611615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).