ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate

C20H21BrN2O3 — CID 59314116

IUPACethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2c(N)ccc(C)c2Br)Cc2ccccc2C1
InChIInChI=1S/C20H21BrN2O3/c1-3-26-19(25)20(10-13-6-4-5-7-14(13)11-20)23-18(24)16-15(22)9-8-12(2)17(16)21/h4-9H,3,10-11,22H2,1-2H3,(H,23,24)
InChIKeyCIQRSKXFPLRJCP-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate

ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 59314116) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
PubChem CID59314116
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Nameethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2c(N)ccc(C)c2Br)Cc2ccccc2C1
InChIInChI=1S/C20H21BrN2O3/c1-3-26-19(25)20(10-13-6-4-5-7-14(13)11-20)23-18(24)16-15(22)9-8-12(2)17(16)21/h4-9H,3,10-11,22H2,1-2H3,(H,23,24)
InChIKeyCIQRSKXFPLRJCP-UHFFFAOYSA-N
XLogP3.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate 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 ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate (CID 59314116) is ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)c2c(N)ccc(C)c2Br)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is CIQRSKXFPLRJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-3-26-19(25)20(10-13-6-4-5-7-14(13)11-20)23-18(24)16-15(22)9-8-12(2)17(16)21/h4-9H,3,10-11,22H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 59314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).