ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate

C20H19BrClNO3 — CID 68666879

IUPACethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)CBr)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C20H19BrClNO3/c1-2-26-19(25)20(23-18(24)12-21)10-15-4-3-14(9-16(15)11-20)13-5-7-17(22)8-6-13/h3-9H,2,10-12H2,1H3,(H,23,24)
InChIKeyJAMMRDTXQOTYAU-UHFFFAOYSA-N
MW436.73 g/mol
LogP3.92
Rot. Bonds5

About ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate

ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate (PubChem CID 68666879) has the molecular formula C20H19BrClNO3 and a molecular weight of 436.73 g/mol. Its IUPAC name is ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate
PubChem CID68666879
Molecular FormulaC20H19BrClNO3
Molecular Weight436.73 g/mol
Exact Mass435.02
IUPAC Nameethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)CBr)Cc2ccc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C20H19BrClNO3/c1-2-26-19(25)20(23-18(24)12-21)10-15-4-3-14(9-16(15)11-20)13-5-7-17(22)8-6-13/h3-9H,2,10-12H2,1H3,(H,23,24)
InChIKeyJAMMRDTXQOTYAU-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-[[2-(3-phenylmethoxyphenyl)acetyl]amino]-1,3-dihydroindene-2-carboxylate
CID 68666852
ethyl 5-(4-chlorophenyl)-2-[[2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylate
CID 68667246
ethyl 5-chloro-2-(prop-2-enoylamino)-1,3-dihydroindene-2-carboxylate
CID 146095225
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-5-(4-methoxyphenyl)-1,3-dihydroindene-2-carboxylate
CID 68666302
ethyl 5-chloro-2-(propylamino)-1,3-dihydroindene-2-carboxylate
CID 113291830
ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 113291841
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate
CID 12986070
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
N-[2-acetyl-5-(4-chlorophenyl)-1,3-dihydroinden-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 71161157
ethyl 2-acetamido-5,6-dimethylidene-1,3-dihydroindene-2-carboxylate
CID 101355139
ethyl 2-[(5-chloro-2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate (CID 68666879) is ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)CBr)Cc2ccc(-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate?
The InChIKey is JAMMRDTXQOTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO3/c1-2-26-19(25)20(23-18(24)12-21)10-15-4-3-14(9-16(15)11-20)13-5-7-17(22)8-6-13/h3-9H,2,10-12H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate?
ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate has a molecular weight of 436.73 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromoacetyl)amino]-5-(4-chlorophenyl)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 68666879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).