ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate

C14H15Cl2NO3 — CID 10521976

IUPACethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate
SMILESCCOC(=O)CC1(C)c2ccc(Cl)c(Cl)c2C(=O)C1N
InChIInChI=1S/C14H15Cl2NO3/c1-3-20-9(18)6-14(2)7-4-5-8(15)11(16)10(7)12(19)13(14)17/h4-5,13H,3,6,17H2,1-2H3
InChIKeyCURFTWIOVCAWSS-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.73
Rot. Bonds3

About ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate

ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate (PubChem CID 10521976) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate
PubChem CID10521976
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Nameethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate
SMILESCCOC(=O)CC1(C)c2ccc(Cl)c(Cl)c2C(=O)C1N
InChIInChI=1S/C14H15Cl2NO3/c1-3-20-9(18)6-14(2)7-4-5-8(15)11(16)10(7)12(19)13(14)17/h4-5,13H,3,6,17H2,1-2H3
InChIKeyCURFTWIOVCAWSS-UHFFFAOYSA-N
XLogP2.73
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate (CID 10521976) is ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate is CCOC(=O)CC1(C)c2ccc(Cl)c(Cl)c2C(=O)C1N.
What is the InChIKey of ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate?
The InChIKey is CURFTWIOVCAWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-3-20-9(18)6-14(2)7-4-5-8(15)11(16)10(7)12(19)13(14)17/h4-5,13H,3,6,17H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate?
ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate has a molecular weight of 316.18 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-4,5-dichloro-1-methyl-3-oxo-2H-inden-1-yl)acetate is sourced from PubChem (CID 10521976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).