2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane

C26H32N2O5 — CID 90817643

IUPAC2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane
SMILESCC.Cc1c(C)c(C)c2c(c1OC(C)C(=O)O)c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C24H26N2O5.C2H6/c1-12-13(2)20-19(22(14(12)3)31-16(5)24(29)30)18(21(27)23(25)28)15(4)26(20)11-17-9-7-6-8-10-17;1-2/h6-10,16H,11H2,1-5H3,(H2,25,28)(H,29,30);1-2H3
InChIKeySLVKIXZBABPCFX-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.47
Rot. Bonds7

About 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane

2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane (PubChem CID 90817643) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane.

Molecular Properties

Compound Name2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane
PubChem CID90817643
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane
SMILESCC.Cc1c(C)c(C)c2c(c1OC(C)C(=O)O)c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C24H26N2O5.C2H6/c1-12-13(2)20-19(22(14(12)3)31-16(5)24(29)30)18(21(27)23(25)28)15(4)26(20)11-17-9-7-6-8-10-17;1-2/h6-10,16H,11H2,1-5H3,(H2,25,28)(H,29,30);1-2H3
InChIKeySLVKIXZBABPCFX-UHFFFAOYSA-N
XLogP4.47
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 143459495
2-[1-benzyl-2-methyl-4-[2-oxo-2-(phenylsulfanylamino)ethoxy]benzo[f]indol-3-yl]-2-oxoacetamide
CID 142148590
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
CID 139993761
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 59170392
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane?
The IUPAC name of 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane (CID 90817643) is 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane.
What is the SMILES notation for 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane?
The canonical SMILES for 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane is CC.Cc1c(C)c(C)c2c(c1OC(C)C(=O)O)c(C(=O)C(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane?
The InChIKey is SLVKIXZBABPCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5.C2H6/c1-12-13(2)20-19(22(14(12)3)31-16(5)24(29)30)18(21(27)23(25)28)15(4)26(20)11-17-9-7-6-8-10-17;1-2/h6-10,16H,11H2,1-5H3,(H2,25,28)(H,29,30);1-2H3.
What are the key properties of 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane?
2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane has a molecular weight of 452.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,5,6,7-tetramethyl-3-oxamoylindol-4-yl)oxypropanoic acid;ethane is sourced from PubChem (CID 90817643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).