ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate

C13H16BrNO3 — CID 100991299

IUPACethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@]1(N)Cc2c(Br)ccc(OC)c2C1
InChIInChI=1S/C13H16BrNO3/c1-3-18-12(16)13(15)6-8-9(7-13)11(17-2)5-4-10(8)14/h4-5H,3,6-7,15H2,1-2H3/t13-/m1/s1
InChIKeyHCCCJZLGCXYXJV-CYBMUJFWSA-N
MW314.18 g/mol
LogP1.82
Rot. Bonds3

About ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate

ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate (PubChem CID 100991299) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate
PubChem CID100991299
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@]1(N)Cc2c(Br)ccc(OC)c2C1
InChIInChI=1S/C13H16BrNO3/c1-3-18-12(16)13(15)6-8-9(7-13)11(17-2)5-4-10(8)14/h4-5H,3,6-7,15H2,1-2H3/t13-/m1/s1
InChIKeyHCCCJZLGCXYXJV-CYBMUJFWSA-N
XLogP1.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-4,7-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 91306842
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
methyl (2R)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11161407
ethyl 2-amino-4-fluoro-7-methyl-1,3-dihydroindene-2-carboxylate
CID 91348519
1-[(2S)-2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalen-2-yl]ethanone
CID 96588279
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate
CID 70928384
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
CID 136545935

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate (CID 100991299) is ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate is CCOC(=O)[C@@]1(N)Cc2c(Br)ccc(OC)c2C1.
What is the InChIKey of ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate?
The InChIKey is HCCCJZLGCXYXJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-18-12(16)13(15)6-8-9(7-13)11(17-2)5-4-10(8)14/h4-5H,3,6-7,15H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate?
ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate has a molecular weight of 314.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 100991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).