ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride

C21H23Cl2N3O3 — CID 174537414

IUPACethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride
SMILESCCOC(=O)CNCc1ccc2[nH]c(-c3ccc(Cl)c4c3C(O)NC4)cc2c1.Cl
InChIInChI=1S/C21H22ClN3O3.ClH/c1-2-28-19(26)11-23-9-12-3-6-17-13(7-12)8-18(25-17)14-4-5-16(22)15-10-24-21(27)20(14)15;/h3-8,21,23-25,27H,2,9-11H2,1H3;1H
InChIKeyPJGSKWJRFHNQEA-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.66
Rot. Bonds6

About ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride

ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride (PubChem CID 174537414) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride
PubChem CID174537414
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Nameethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride
SMILESCCOC(=O)CNCc1ccc2[nH]c(-c3ccc(Cl)c4c3C(O)NC4)cc2c1.Cl
InChIInChI=1S/C21H22ClN3O3.ClH/c1-2-28-19(26)11-23-9-12-3-6-17-13(7-12)8-18(25-17)14-4-5-16(22)15-10-24-21(27)20(14)15;/h3-8,21,23-25,27H,2,9-11H2,1H3;1H
InChIKeyPJGSKWJRFHNQEA-UHFFFAOYSA-N
XLogP3.66
TPSA86.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride (CID 174537414) is ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride is CCOC(=O)CNCc1ccc2[nH]c(-c3ccc(Cl)c4c3C(O)NC4)cc2c1.Cl.
What is the InChIKey of ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride?
The InChIKey is PJGSKWJRFHNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3.ClH/c1-2-28-19(26)11-23-9-12-3-6-17-13(7-12)8-18(25-17)14-4-5-16(22)15-10-24-21(27)20(14)15;/h3-8,21,23-25,27H,2,9-11H2,1H3;1H.
What are the key properties of ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride?
ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride has a molecular weight of 436.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(7-chloro-3-hydroxy-2,3-dihydro-1H-isoindol-4-yl)-1H-indol-5-yl]methylamino]acetate;hydrochloride is sourced from PubChem (CID 174537414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).