2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine

C17H18N2O3S — CID 11461668

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-18-11-13-22-17-9-5-8-16-15(17)10-12-19(16)23(20,21)14-6-3-2-4-7-14/h2-10,12,18H,11,13H2,1H3
InChIKeyIPBMHVYZRXHUBV-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.48
Rot. Bonds6

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine (PubChem CID 11461668) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
PubChem CID11461668
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
SMILESCNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-18-11-13-22-17-9-5-8-16-15(17)10-12-19(16)23(20,21)14-6-3-2-4-7-14/h2-10,12,18H,11,13H2,1H3
InChIKeyIPBMHVYZRXHUBV-UHFFFAOYSA-N
XLogP2.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(methylamino)ethoxy]indol-1-yl]sulfonylphenyl]acetamide
CID 23501278
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[(4-fluorophenyl)methyl]ethanamine
CID 164623148
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
CID 142413165
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N-methylmethanamine
CID 59513523
[1-(benzenesulfonyl)indol-4-yl]oxyboronic acid
CID 142772203
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501244
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
1-(benzenesulfonyl)-4-chloroindole
CID 11716255
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
[1-(benzenesulfonyl)indol-4-yl]methanamine;hydrochloride
CID 68718223
2-[[2-(benzenesulfonyl)-1H-indol-4-yl]oxy]-N-methylethanamine;hydrochloride
CID 69367839

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine (CID 11461668) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine is CNCCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine?
The InChIKey is IPBMHVYZRXHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-18-11-13-22-17-9-5-8-16-15(17)10-12-19(16)23(20,21)14-6-3-2-4-7-14/h2-10,12,18H,11,13H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine has a molecular weight of 330.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine is sourced from PubChem (CID 11461668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).