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

C18H20N2O2S — CID 24861136

IUPAC2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H20N2O2S/c1-20(2)12-11-14-7-6-10-16-18(14)17(13-19-16)23(21,22)15-8-4-3-5-9-15/h3-10,13,19H,11-12H2,1-2H3
InChIKeyAHCAMFIUFHMBFK-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.10
Rot. Bonds5

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

2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine (PubChem CID 24861136) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine
PubChem CID24861136
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H20N2O2S/c1-20(2)12-11-14-7-6-10-16-18(14)17(13-19-16)23(21,22)15-8-4-3-5-9-15/h3-10,13,19H,11-12H2,1-2H3
InChIKeyAHCAMFIUFHMBFK-UHFFFAOYSA-N
XLogP3.10
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10382523
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine (CID 24861136) is 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine is CN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine?
The InChIKey is AHCAMFIUFHMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-20(2)12-11-14-7-6-10-16-18(14)17(13-19-16)23(21,22)15-8-4-3-5-9-15/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine?
2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N,N-dimethylethanamine has a molecular weight of 328.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 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,N-dimethylethanamine is sourced from PubChem (CID 24861136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).