ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide

C19H20BrClN2O2 — CID 70621110

IUPACethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCN
InChIInChI=1S/C19H19ClN2O2.BrH/c1-2-24-19(23)18-15-9-8-14(20)12-16(15)17(22(18)11-10-21)13-6-4-3-5-7-13;/h3-9,12H,2,10-11,21H2,1H3;1H
InChIKeyMTMGCQWFRBSKJK-UHFFFAOYSA-N
MW423.74 g/mol
LogP4.68
Rot. Bonds5

About ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide

ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide (PubChem CID 70621110) has the molecular formula C19H20BrClN2O2 and a molecular weight of 423.74 g/mol. Its IUPAC name is ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide
PubChem CID70621110
Molecular FormulaC19H20BrClN2O2
Molecular Weight423.74 g/mol
Exact Mass422.04
IUPAC Nameethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCN
InChIInChI=1S/C19H19ClN2O2.BrH/c1-2-24-19(23)18-15-9-8-14(20)12-16(15)17(22(18)11-10-21)13-6-4-3-5-7-13;/h3-9,12H,2,10-11,21H2,1H3;1H
InChIKeyMTMGCQWFRBSKJK-UHFFFAOYSA-N
XLogP4.68
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.74
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide?
The IUPAC name of ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide (CID 70621110) is ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide?
The canonical SMILES for ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide is Br.CCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCN.
What is the InChIKey of ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide?
The InChIKey is MTMGCQWFRBSKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2.BrH/c1-2-24-19(23)18-15-9-8-14(20)12-16(15)17(22(18)11-10-21)13-6-4-3-5-7-13;/h3-9,12H,2,10-11,21H2,1H3;1H.
What are the key properties of ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide?
ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide has a molecular weight of 423.74 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide is sourced from PubChem (CID 70621110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).