[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate

C19H20N2O3 — CID 23888136

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H20N2O3/c1-2-17(24-19(23)14-7-5-8-15(20)12-14)18(22)21-11-10-13-6-3-4-9-16(13)21/h3-9,12,17H,2,10-11,20H2,1H3
InChIKeyBZSPJBVYMJYGMW-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.79
Rot. Bonds4

About [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate

[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate (PubChem CID 23888136) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate
PubChem CID23888136
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate
SMILESCCC(OC(=O)c1cccc(N)c1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H20N2O3/c1-2-17(24-19(23)14-7-5-8-15(20)12-14)18(22)21-11-10-13-6-3-4-9-16(13)21/h3-9,12,17H,2,10-11,20H2,1H3
InChIKeyBZSPJBVYMJYGMW-UHFFFAOYSA-N
XLogP2.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate (CID 23888136) is [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate is CCC(OC(=O)c1cccc(N)c1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate?
The InChIKey is BZSPJBVYMJYGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-17(24-19(23)14-7-5-8-15(20)12-14)18(22)21-11-10-13-6-3-4-9-16(13)21/h3-9,12,17H,2,10-11,20H2,1H3.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate?
[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate has a molecular weight of 324.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 23888136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).