2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide

C22H26N2O4S — CID 30558655

IUPAC2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H26N2O4S/c1-2-28-14-8-13-23-22(25)16-24-15-21(19-11-6-7-12-20(19)24)29(26,27)17-18-9-4-3-5-10-18/h3-7,9-12,15H,2,8,13-14,16-17H2,1H3,(H,23,25)
InChIKeyLMGWHQPISWDODY-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.16
Rot. Bonds10

About 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide

2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide (PubChem CID 30558655) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide
PubChem CID30558655
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H26N2O4S/c1-2-28-14-8-13-23-22(25)16-24-15-21(19-11-6-7-12-20(19)24)29(26,27)17-18-9-4-3-5-10-18/h3-7,9-12,15H,2,8,13-14,16-17H2,1H3,(H,23,25)
InChIKeyLMGWHQPISWDODY-UHFFFAOYSA-N
XLogP3.16
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.16
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

2-(3-benzylsulfonylindol-1-yl)-N-propylacetamide
CID 30558630
N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559422
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 30560175
2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 30560697
N-[2-(2-methoxyphenyl)ethyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559531
2-(3-benzylsulfonylindol-1-yl)-N-butyl-N-ethylacetamide
CID 30558551
2-(3-benzylsulfonylindol-1-yl)-N-pyridin-4-ylacetamide
CID 30558852
N-cycloheptyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559488
2-(3-benzylsulfonylindol-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 12005987
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 18573430
2-(3-benzylsulfonylindol-1-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 30558854
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911124

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide (CID 30558655) is 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide?
The InChIKey is LMGWHQPISWDODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-28-14-8-13-23-22(25)16-24-15-21(19-11-6-7-12-20(19)24)29(26,27)17-18-9-4-3-5-10-18/h3-7,9-12,15H,2,8,13-14,16-17H2,1H3,(H,23,25).
What are the key properties of 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide?
2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 30558655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).