2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride

C21H22Cl2N2O3 — CID 70606826

IUPAC2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCN1CCOCC1)c1[nH]c(-c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C21H21ClN2O3.ClH/c22-16-6-7-17-18(14-16)19(15-4-2-1-3-5-15)23-20(17)21(25)27-13-10-24-8-11-26-12-9-24;/h1-7,14,23H,8-13H2;1H
InChIKeyKANXHJGRNARYPP-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.40
Rot. Bonds5

About 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride

2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride (PubChem CID 70606826) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride
PubChem CID70606826
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCN1CCOCC1)c1[nH]c(-c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C21H21ClN2O3.ClH/c22-16-6-7-17-18(14-16)19(15-4-2-1-3-5-15)23-20(17)21(25)27-13-10-24-8-11-26-12-9-24;/h1-7,14,23H,8-13H2;1H
InChIKeyKANXHJGRNARYPP-UHFFFAOYSA-N
XLogP4.40
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride?
The IUPAC name of 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride (CID 70606826) is 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride?
The canonical SMILES for 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride is Cl.O=C(OCCN1CCOCC1)c1[nH]c(-c2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride?
The InChIKey is KANXHJGRNARYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3.ClH/c22-16-6-7-17-18(14-16)19(15-4-2-1-3-5-15)23-20(17)21(25)27-13-10-24-8-11-26-12-9-24;/h1-7,14,23H,8-13H2;1H.
What are the key properties of 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride?
2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride has a molecular weight of 421.32 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 5-chloro-3-phenyl-2H-isoindole-1-carboxylate;hydrochloride is sourced from PubChem (CID 70606826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).