2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide

C30H25N3O4S — CID 142148590

IUPAC2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NSc3ccccc3)c3ccccc3cc2n1Cc1ccccc1
InChIInChI=1S/C30H25N3O4S/c1-19-26(28(35)30(31)36)27-24(33(19)17-20-10-4-2-5-11-20)16-21-12-8-9-15-23(21)29(27)37-18-25(34)32-38-22-13-6-3-7-14-22/h2-16H,17-18H2,1H3,(H2,31,36)(H,32,34)
InChIKeyHVLXTVKJUPQXAV-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.02
Rot. Bonds9

About 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide

2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide (PubChem CID 142148590) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide
PubChem CID142148590
Molecular FormulaC30H25N3O4S
Molecular Weight523.61 g/mol
Exact Mass523.16
IUPAC Name2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NSc3ccccc3)c3ccccc3cc2n1Cc1ccccc1
InChIInChI=1S/C30H25N3O4S/c1-19-26(28(35)30(31)36)27-24(33(19)17-20-10-4-2-5-11-20)16-21-12-8-9-15-23(21)29(27)37-18-25(34)32-38-22-13-6-3-7-14-22/h2-16H,17-18H2,1H3,(H2,31,36)(H,32,34)
InChIKeyHVLXTVKJUPQXAV-UHFFFAOYSA-N
XLogP5.02
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
CID 139993761
2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid
CID 161392898
2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
CID 142148592
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetic acid;methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 159767961
methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 10208405
2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 143459495
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl]-2-oxoacetamide;2-[(1-benzyl-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 159443697
2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane
CID 90817643
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 59170392

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide?
The IUPAC name of 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide (CID 142148590) is 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NSc3ccccc3)c3ccccc3cc2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide?
The InChIKey is HVLXTVKJUPQXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-19-26(28(35)30(31)36)27-24(33(19)17-20-10-4-2-5-11-20)16-21-12-8-9-15-23(21)29(27)37-18-25(34)32-38-22-13-6-3-7-14-22/h2-16H,17-18H2,1H3,(H2,31,36)(H,32,34).
What are the key properties of 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide?
2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide has a molecular weight of 523.61 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 142148590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).