methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate

C21H19ClN2O4 — CID 3510448

IUPACmethyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate
SMILESCCc1cccc2c(C=O)cn(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)c12
InChIInChI=1S/C21H19ClN2O4/c1-3-13-5-4-6-16-14(12-25)10-24(20(13)16)11-19(26)23-15-7-8-18(22)17(9-15)21(27)28-2/h4-10,12H,3,11H2,1-2H3,(H,23,26)
InChIKeyXYIXGLHFKOELPH-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.09
Rot. Bonds6

About methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate (PubChem CID 3510448) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate
PubChem CID3510448
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Namemethyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate
SMILESCCc1cccc2c(C=O)cn(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)c12
InChIInChI=1S/C21H19ClN2O4/c1-3-13-5-4-6-16-14(12-25)10-24(20(13)16)11-19(26)23-15-7-8-18(22)17(9-15)21(27)28-2/h4-10,12H,3,11H2,1-2H3,(H,23,26)
InChIKeyXYIXGLHFKOELPH-UHFFFAOYSA-N
XLogP4.09
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate 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

N-(4-cyanophenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide
CID 4294067
N-(2-bromo-4,5-dimethylphenyl)-2-(7-ethyl-3-formylindol-1-yl)acetamide
CID 5071903
methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate
CID 4090698
N-(3-chloro-4-fluorophenyl)-2-(3-formylindol-1-yl)acetamide
CID 775578
methyl 2-chloro-5-[[2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126350663
methyl 2-chloro-5-[[2-(2-methylphenyl)acetyl]amino]benzoate
CID 38239137
2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 2194518
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
2-(7-ethyl-3-formylindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2943497
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
N-ethyl-2-(7-ethyl-3-formylindol-1-yl)-N-phenylacetamide
CID 4059459

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate (CID 3510448) is methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate is CCc1cccc2c(C=O)cn(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)c12.
What is the InChIKey of methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate?
The InChIKey is XYIXGLHFKOELPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-3-13-5-4-6-16-14(12-25)10-24(20(13)16)11-19(26)23-15-7-8-18(22)17(9-15)21(27)28-2/h4-10,12H,3,11H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate has a molecular weight of 398.85 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(7-ethyl-3-formylindol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3510448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).