ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate

C23H26Cl2N2O2 — CID 3045897

IUPACethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate
SMILESCCOC(=O)c1c2ccc(Cl)cc2c(-c2ccc(Cl)cc2)n1CCN(CC)CC
InChIInChI=1S/C23H26Cl2N2O2/c1-4-26(5-2)13-14-27-21(16-7-9-17(24)10-8-16)20-15-18(25)11-12-19(20)22(27)23(28)29-6-3/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyINIOXOMHSKYVQY-UHFFFAOYSA-N
MW433.38 g/mol
LogP6.13
Rot. Bonds8

About ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate

ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate (PubChem CID 3045897) has the molecular formula C23H26Cl2N2O2 and a molecular weight of 433.38 g/mol. Its IUPAC name is ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate
PubChem CID3045897
Molecular FormulaC23H26Cl2N2O2
Molecular Weight433.38 g/mol
Exact Mass432.14
IUPAC Nameethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate
SMILESCCOC(=O)c1c2ccc(Cl)cc2c(-c2ccc(Cl)cc2)n1CCN(CC)CC
InChIInChI=1S/C23H26Cl2N2O2/c1-4-26(5-2)13-14-27-21(16-7-9-17(24)10-8-16)20-15-18(25)11-12-19(20)22(27)23(28)29-6-3/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyINIOXOMHSKYVQY-UHFFFAOYSA-N
XLogP6.13
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate (CID 3045897) is ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate is CCOC(=O)c1c2ccc(Cl)cc2c(-c2ccc(Cl)cc2)n1CCN(CC)CC.
What is the InChIKey of ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate?
The InChIKey is INIOXOMHSKYVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2/c1-4-26(5-2)13-14-27-21(16-7-9-17(24)10-8-16)20-15-18(25)11-12-19(20)22(27)23(28)29-6-3/h7-12,15H,4-6,13-14H2,1-3H3.
What are the key properties of ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate?
ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate has a molecular weight of 433.38 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(4-chlorophenyl)-2-[2-(diethylamino)ethyl]isoindole-1-carboxylate is sourced from PubChem (CID 3045897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).