butyl 4-[(2-indol-1-ylacetyl)amino]benzoate

C21H22N2O3 — CID 4606579

IUPACbutyl 4-[(2-indol-1-ylacetyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-2-3-14-26-21(25)17-8-10-18(11-9-17)22-20(24)15-23-13-12-16-6-4-5-7-19(16)23/h4-13H,2-3,14-15H2,1H3,(H,22,24)
InChIKeyPWWLGLTVEFUCEA-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.24
Rot. Bonds7

About butyl 4-[(2-indol-1-ylacetyl)amino]benzoate

butyl 4-[(2-indol-1-ylacetyl)amino]benzoate (PubChem CID 4606579) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is butyl 4-[(2-indol-1-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-indol-1-ylacetyl)amino]benzoate
PubChem CID4606579
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namebutyl 4-[(2-indol-1-ylacetyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-2-3-14-26-21(25)17-8-10-18(11-9-17)22-20(24)15-23-13-12-16-6-4-5-7-19(16)23/h4-13H,2-3,14-15H2,1H3,(H,22,24)
InChIKeyPWWLGLTVEFUCEA-UHFFFAOYSA-N
XLogP4.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[(2-indol-1-ylacetyl)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

ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29127327
butyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 2469455
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate
CID 16935654
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
propyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]benzoate
CID 24514614
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 30560754
methyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29135985

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-indol-1-ylacetyl)amino]benzoate?
The IUPAC name of butyl 4-[(2-indol-1-ylacetyl)amino]benzoate (CID 4606579) is butyl 4-[(2-indol-1-ylacetyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2-indol-1-ylacetyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2-indol-1-ylacetyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1.
What is the InChIKey of butyl 4-[(2-indol-1-ylacetyl)amino]benzoate?
The InChIKey is PWWLGLTVEFUCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-3-14-26-21(25)17-8-10-18(11-9-17)22-20(24)15-23-13-12-16-6-4-5-7-19(16)23/h4-13H,2-3,14-15H2,1H3,(H,22,24).
What are the key properties of butyl 4-[(2-indol-1-ylacetyl)amino]benzoate?
butyl 4-[(2-indol-1-ylacetyl)amino]benzoate has a molecular weight of 350.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-indol-1-ylacetyl)amino]benzoate is sourced from PubChem (CID 4606579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).