N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide

C22H26N2O3S — CID 30559422

IUPACN-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCCCCNC(=O)Cn1cc(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C22H26N2O3S/c1-3-4-13-23-22(25)15-24-14-21(19-7-5-6-8-20(19)24)28(26,27)16-18-11-9-17(2)10-12-18/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,23,25)
InChIKeyDGMWCTOYONPYOE-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.84
Rot. Bonds8

About N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide

N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide (PubChem CID 30559422) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
PubChem CID30559422
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCCCCNC(=O)Cn1cc(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C22H26N2O3S/c1-3-4-13-23-22(25)15-24-14-21(19-7-5-6-8-20(19)24)28(26,27)16-18-11-9-17(2)10-12-18/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,23,25)
InChIKeyDGMWCTOYONPYOE-UHFFFAOYSA-N
XLogP3.84
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-methoxyphenyl)ethyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559531
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 18573430
2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 30558655
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911124
N-butan-2-yl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958381
N-cycloheptyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559488
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911133
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26745583
N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911097
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 30559600
N-(3-bromophenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559570

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The IUPAC name of N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide (CID 30559422) is N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide is CCCCNC(=O)Cn1cc(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21.
What is the InChIKey of N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The InChIKey is DGMWCTOYONPYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-4-13-23-22(25)15-24-14-21(19-7-5-6-8-20(19)24)28(26,27)16-18-11-9-17(2)10-12-18/h5-12,14H,3-4,13,15-16H2,1-2H3,(H,23,25).
What are the key properties of N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide has a molecular weight of 398.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide is sourced from PubChem (CID 30559422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).