ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate

C14H17ClN2O2 — CID 170884911

IUPACethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c(Cl)n(C)c2ccccc12
InChIInChI=1S/C14H17ClN2O2/c1-3-19-14(18)11(16)8-10-9-6-4-5-7-12(9)17(2)13(10)15/h4-7,11H,3,8,16H2,1-2H3
InChIKeyMSFDAFJOPJPAGV-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate

ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate (PubChem CID 170884911) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate
PubChem CID170884911
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c(Cl)n(C)c2ccccc12
InChIInChI=1S/C14H17ClN2O2/c1-3-19-14(18)11(16)8-10-9-6-4-5-7-12(9)17(2)13(10)15/h4-7,11H,3,8,16H2,1-2H3
InChIKeyMSFDAFJOPJPAGV-UHFFFAOYSA-N
XLogP2.26
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate (CID 170884911) is ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate is CCOC(=O)C(N)Cc1c(Cl)n(C)c2ccccc12.
What is the InChIKey of ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate?
The InChIKey is MSFDAFJOPJPAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-3-19-14(18)11(16)8-10-9-6-4-5-7-12(9)17(2)13(10)15/h4-7,11H,3,8,16H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate?
ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate has a molecular weight of 280.76 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-chloro-1-methylindol-3-yl)propanoate is sourced from PubChem (CID 170884911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).