[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C22H22N2O4 — CID 7991402

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESO=C(/C=C/c1ccccc1)NCC(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H22N2O4/c25-20(12-9-16-5-2-1-3-6-16)23-14-22(27)28-15-21(26)24-19-11-10-17-7-4-8-18(17)13-19/h1-3,5-6,9-13H,4,7-8,14-15H2,(H,23,25)(H,24,26)/b12-9+
InChIKeyWYJDLKISIKRRBR-FMIVXFBMSA-N
MW378.43 g/mol
LogP2.49
Rot. Bonds7

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 7991402) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID7991402
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESO=C(/C=C/c1ccccc1)NCC(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H22N2O4/c25-20(12-9-16-5-2-1-3-6-16)23-14-22(27)28-15-21(26)24-19-11-10-17-7-4-8-18(17)13-19/h1-3,5-6,9-13H,4,7-8,14-15H2,(H,23,25)(H,24,26)/b12-9+
InChIKeyWYJDLKISIKRRBR-FMIVXFBMSA-N
XLogP2.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate 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

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523454
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991851
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578348
[2-(3-methoxyanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991685
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991718
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991335
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 7749895
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-but-2-enoate
CID 7981079
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604888
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethoxy]acetic acid
CID 650247
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 7991402) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is O=C(/C=C/c1ccccc1)NCC(=O)OCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is WYJDLKISIKRRBR-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(12-9-16-5-2-1-3-6-16)23-14-22(27)28-15-21(26)24-19-11-10-17-7-4-8-18(17)13-19/h1-3,5-6,9-13H,4,7-8,14-15H2,(H,23,25)(H,24,26)/b12-9+.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 378.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 7991402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).