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

C26H27N3O3S — CID 20911097

IUPACN-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-8-10-20(11-9-19)18-33(31,32)25-16-29(24-7-5-4-6-23(24)25)17-26(30)27-21-12-14-22(15-13-21)28(2)3/h4-16H,17-18H2,1-3H3,(H,27,30)
InChIKeyVDQFMUPWKZRLHH-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.63
Rot. Bonds7

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

N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide (PubChem CID 20911097) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
PubChem CID20911097
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(N(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-8-10-20(11-9-19)18-33(31,32)25-16-29(24-7-5-4-6-23(24)25)17-26(30)27-21-12-14-22(15-13-21)28(2)3/h4-16H,17-18H2,1-3H3,(H,27,30)
InChIKeyVDQFMUPWKZRLHH-UHFFFAOYSA-N
XLogP4.63
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 30559600
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911133
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 30559584
N-(4-bromo-3-methylphenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559630
N-(3-bromophenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559570
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 30292020
N-(4-acetylphenyl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292492
N-(4-anilinophenyl)-2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958485
2-(3-benzylsulfonylindol-1-yl)-N-pyridin-4-ylacetamide
CID 30558852
2-(3-benzylsulfonylindol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 30558781
N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559422
N-butan-2-yl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958381

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide (CID 20911097) is N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide is Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc(N(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The InChIKey is VDQFMUPWKZRLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-19-8-10-20(11-9-19)18-33(31,32)25-16-29(24-7-5-4-6-23(24)25)17-26(30)27-21-12-14-22(15-13-21)28(2)3/h4-16H,17-18H2,1-3H3,(H,27,30).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide is sourced from PubChem (CID 20911097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).