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

C18H20N2O2S — CID 24861189

IUPAC2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H20N2O2S/c1-2-19-12-11-14-7-6-10-16-18(14)17(13-20-16)23(21,22)15-8-4-3-5-9-15/h3-10,13,19-20H,2,11-12H2,1H3
InChIKeyAVHPWUACYYPSMI-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.15
Rot. Bonds6

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

2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine (PubChem CID 24861189) 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-ethylethanamine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine
PubChem CID24861189
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C18H20N2O2S/c1-2-19-12-11-14-7-6-10-16-18(14)17(13-20-16)23(21,22)15-8-4-3-5-9-15/h3-10,13,19-20H,2,11-12H2,1H3
InChIKeyAVHPWUACYYPSMI-UHFFFAOYSA-N
XLogP3.15
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine (CID 24861189) is 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine is CCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine?
The InChIKey is AVHPWUACYYPSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-19-12-11-14-7-6-10-16-18(14)17(13-20-16)23(21,22)15-8-4-3-5-9-15/h3-10,13,19-20H,2,11-12H2,1H3.
What are the key properties of 2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine?
2-[3-(benzenesulfonyl)-1H-indol-4-yl]-N-ethylethanamine has a molecular weight of 328.44 g/mol, XLogP of 3.15, 6 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-ethylethanamine is sourced from PubChem (CID 24861189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).