[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate

C26H22ClNO5 — CID 2490260

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)cc2)cc1Cl
InChIInChI=1S/C26H22ClNO5/c1-16(29)33-24-12-10-21(14-23(24)27)18-5-7-19(8-6-18)26(31)32-15-25(30)28-22-11-9-17-3-2-4-20(17)13-22/h5-14H,2-4,15H2,1H3,(H,28,30)
InChIKeyREZXEVGIHQAZKE-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.22
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate (PubChem CID 2490260) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate
PubChem CID2490260
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)cc2)cc1Cl
InChIInChI=1S/C26H22ClNO5/c1-16(29)33-24-12-10-21(14-23(24)27)18-5-7-19(8-6-18)26(31)32-15-25(30)28-22-11-9-17-3-2-4-20(17)13-22/h5-14H,2-4,15H2,1H3,(H,28,30)
InChIKeyREZXEVGIHQAZKE-UHFFFAOYSA-N
XLogP5.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)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

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513388
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876083
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808222
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764899
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7210908
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2646233
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715006
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2668636
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413832

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate (CID 2490260) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)CCC4)cc2)cc1Cl.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate?
The InChIKey is REZXEVGIHQAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-16(29)33-24-12-10-21(14-23(24)27)18-5-7-19(8-6-18)26(31)32-15-25(30)28-22-11-9-17-3-2-4-20(17)13-22/h5-14H,2-4,15H2,1H3,(H,28,30).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate has a molecular weight of 463.92 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(4-acetyloxy-3-chlorophenyl)benzoate is sourced from PubChem (CID 2490260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).