ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate

C14H18BrNO2 — CID 68856826

IUPACethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2c1ccc(NC)c2Br
InChIInChI=1S/C14H18BrNO2/c1-3-18-13(17)8-9-4-5-11-10(9)6-7-12(16-2)14(11)15/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyBZKOIDLBQDRRAF-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 68856826) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID68856826
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nameethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2c1ccc(NC)c2Br
InChIInChI=1S/C14H18BrNO2/c1-3-18-13(17)8-9-4-5-11-10(9)6-7-12(16-2)14(11)15/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyBZKOIDLBQDRRAF-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
methyl 2-(4-bromo-2,3-dihydro-1H-inden-1-yl)acetate
CID 131278593
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
ethyl 2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 86641632
methyl 2-[(1R)-5-(methanethioylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]acetate
CID 141116473
methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 91016597
ethyl 2-(2,3-dioxocyclopentyl)acetate
CID 91389872
ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate
CID 165145663
ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate
CID 163488554
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59300414
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate (CID 68856826) is ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2c1ccc(NC)c2Br.
What is the InChIKey of ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is BZKOIDLBQDRRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-18-13(17)8-9-4-5-11-10(9)6-7-12(16-2)14(11)15/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 312.21 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-5-(methylamino)-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 68856826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).