2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine

C17H18N2O2S — CID 24861188

IUPAC2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine
SMILESCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C17H18N2O2S/c1-18-11-10-13-6-5-9-15-17(13)16(12-19-15)22(20,21)14-7-3-2-4-8-14/h2-9,12,18-19H,10-11H2,1H3
InChIKeyXJPCNUDKTWEBSY-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.76
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine

2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine (PubChem CID 24861188) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine
PubChem CID24861188
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine
SMILESCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C17H18N2O2S/c1-18-11-10-13-6-5-9-15-17(13)16(12-19-15)22(20,21)14-7-3-2-4-8-14/h2-9,12,18-19H,10-11H2,1H3
InChIKeyXJPCNUDKTWEBSY-UHFFFAOYSA-N
XLogP2.76
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine (CID 24861188) is 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine is CNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine?
The InChIKey is XJPCNUDKTWEBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-18-11-10-13-6-5-9-15-17(13)16(12-19-15)22(20,21)14-7-3-2-4-8-14/h2-9,12,18-19H,10-11H2,1H3.
What are the key properties of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine?
2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine has a molecular weight of 314.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-methylethanamine is sourced from PubChem (CID 24861188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).