methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate

C22H22N2O4 — CID 10833504

IUPACmethyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
SMILESCOC(=O)CCc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-14-19(21(26)22(23)27)20-16(11-12-18(25)28-2)9-6-10-17(20)24(14)13-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H2,23,27)
InChIKeySAKOACDLUGJTQN-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.77
Rot. Bonds7

About methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate

methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate (PubChem CID 10833504) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
PubChem CID10833504
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
SMILESCOC(=O)CCc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-14-19(21(26)22(23)27)20-16(11-12-18(25)28-2)9-6-10-17(20)24(14)13-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H2,23,27)
InChIKeySAKOACDLUGJTQN-UHFFFAOYSA-N
XLogP2.77
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate 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

methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
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
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
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate?
The IUPAC name of methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate (CID 10833504) is methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate.
What is the SMILES notation for methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate?
The canonical SMILES for methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate is COC(=O)CCc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate?
The InChIKey is SAKOACDLUGJTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-19(21(26)22(23)27)20-16(11-12-18(25)28-2)9-6-10-17(20)24(14)13-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H2,23,27).
What are the key properties of methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate?
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate has a molecular weight of 378.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate is sourced from PubChem (CID 10833504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).