2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide

C23H28N2O3S — CID 30558551

IUPAC2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-3-5-15-24(4-2)23(26)17-25-16-22(20-13-9-10-14-21(20)25)29(27,28)18-19-11-7-6-8-12-19/h6-14,16H,3-5,15,17-18H2,1-2H3
InChIKeyGNIFTARFYSBTRB-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.26
Rot. Bonds9

About 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide

2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide (PubChem CID 30558551) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
PubChem CID30558551
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
SMILESCCCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-3-5-15-24(4-2)23(26)17-25-16-22(20-13-9-10-14-21(20)25)29(27,28)18-19-11-7-6-8-12-19/h6-14,16H,3-5,15,17-18H2,1-2H3
InChIKeyGNIFTARFYSBTRB-UHFFFAOYSA-N
XLogP4.26
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide?
The IUPAC name of 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide (CID 30558551) is 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide.
What is the SMILES notation for 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide?
The canonical SMILES for 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide is CCCCN(CC)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide?
The InChIKey is GNIFTARFYSBTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-5-15-24(4-2)23(26)17-25-16-22(20-13-9-10-14-21(20)25)29(27,28)18-19-11-7-6-8-12-19/h6-14,16H,3-5,15,17-18H2,1-2H3.
What are the key properties of 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide?
2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide has a molecular weight of 412.56 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide is sourced from PubChem (CID 30558551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).