methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate

C20H20N2O4 — CID 113212219

IUPACmethyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)c1
InChIInChI=1S/C20H20N2O4/c1-12-16(17-10-15(25-2)7-8-18(17)21-12)11-19(23)22-14-6-4-5-13(9-14)20(24)26-3/h4-10,21H,11H2,1-3H3,(H,22,23)
InChIKeyVUDKVXUSBZOKSW-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.45
Rot. Bonds5

About methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate

methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate (PubChem CID 113212219) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
PubChem CID113212219
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)c1
InChIInChI=1S/C20H20N2O4/c1-12-16(17-10-15(25-2)7-8-18(17)21-12)11-19(23)22-14-6-4-5-13(9-14)20(24)26-3/h4-10,21H,11H2,1-3H3,(H,22,23)
InChIKeyVUDKVXUSBZOKSW-UHFFFAOYSA-N
XLogP3.45
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
N-(3-cyanophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212259
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
N-(1,3-benzodioxol-5-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212238
N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208
methyl 3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzoate
CID 110766971
methyl 4-[[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212048
N-(2,4-dimethylphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212169
N-(3-bromophenyl)-2-(5-chloro-2-methyl-1H-indol-3-yl)acetamide
CID 113212058
N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089
methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212303
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212246

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate (CID 113212219) is methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cc2c(C)[nH]c3ccc(OC)cc23)c1.
What is the InChIKey of methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate?
The InChIKey is VUDKVXUSBZOKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12-16(17-10-15(25-2)7-8-18(17)21-12)11-19(23)22-14-6-4-5-13(9-14)20(24)26-3/h4-10,21H,11H2,1-3H3,(H,22,23).
What are the key properties of methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate?
methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 113212219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).