N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide

C30H31N3O6S — CID 24950868

IUPACN-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide
SMILESCC(C)Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C30H31N3O6S/c1-19(2)17-24-27(28(34)29(31)35)26-23(33(24)18-21-11-6-4-7-12-21)15-10-16-25(26)39-20(3)30(36)32-40(37,38)22-13-8-5-9-14-22/h4-16,19-20H,17-18H2,1-3H3,(H2,31,35)(H,32,36)
InChIKeyREUKAAAAEHWGGM-UHFFFAOYSA-N
MW561.66 g/mol
LogP3.83
Rot. Bonds11

About N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide

N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide (PubChem CID 24950868) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide
PubChem CID24950868
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC NameN-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide
SMILESCC(C)Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C30H31N3O6S/c1-19(2)17-24-27(28(34)29(31)35)26-23(33(24)18-21-11-6-4-7-12-21)15-10-16-25(26)39-20(3)30(36)32-40(37,38)22-13-8-5-9-14-22/h4-16,19-20H,17-18H2,1-3H3,(H2,31,35)(H,32,36)
InChIKeyREUKAAAAEHWGGM-UHFFFAOYSA-N
XLogP3.83
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Varespladib
CID 155815
Varespladib Methyl
CID 9886917
Me-indoxam
CID 9803388
2-[2-Methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
CID 9888132
2-[[3-(2-amino-1,2-dioxoethyl)-2-methyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]propanoic acid
CID 9800006
[[3-(2-amino-1,2-dioxoethyl)-1-([1,1'-biphenyl]-2-ylmethyl)-2-cyclopropyl-1H-indol-4-yl]oxy]acetic acid
CID 9804663
[[3-(2-amino-1,2-dioxoethyl)-1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-4-yl]oxy]acetic acid
CID 9821429
[[3-(2-amino-1,2-dioxoethyl)-1-([1,1'-biphenyl]-4-ylmethyl)-2-methyl-1H-indol-4-yl]oxy]acetic acid
CID 9846179
((3-(2-amino-1,2-dioxoethyl)-2-methyl-1-(phenylmethyl)-1H-indol-4-yl)oxy)acetic acid
CID 9863966
[[3-(2-amino-1,2-dioxoethyl)-2-cyclopropyl-1-(phenylmethyl)-1H-indol-4-yl]oxy)acetic acid
CID 9908515
[[3-(2-amino-1,2-dioxoethyl)-1-([1,1'-biphenyl]-2-ylmethyl)-2-propyl-1H-indol-4-yl]oxy]acetic acid
CID 9934419
((3-(2-amino-1,2-dioxoethyl)-1-((1,1'-biphenyl)-3-ylmethyl)-2-methyl-1H-indol-4-yl)oxy)acetic acid
CID 9955004

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide?
The IUPAC name of N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide (CID 24950868) is N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide is CC(C)Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide?
The InChIKey is REUKAAAAEHWGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-19(2)17-24-27(28(34)29(31)35)26-23(33(24)18-21-11-6-4-7-12-21)15-10-16-25(26)39-20(3)30(36)32-40(37,38)22-13-8-5-9-14-22/h4-16,19-20H,17-18H2,1-3H3,(H2,31,35)(H,32,36).
What are the key properties of N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide?
N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide has a molecular weight of 561.66 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide is sourced from PubChem (CID 24950868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).