ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride

C24H30Cl2N2O2 — CID 3045895

IUPACethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCCN(CC)CC.Cl
InChIInChI=1S/C24H29ClN2O2.ClH/c1-4-26(5-2)15-10-16-27-22(18-11-8-7-9-12-18)21-17-19(25)13-14-20(21)23(27)24(28)29-6-3;/h7-9,11-14,17H,4-6,10,15-16H2,1-3H3;1H
InChIKeyIGLAODWIVAVDIO-UHFFFAOYSA-N
MW449.42 g/mol
LogP6.29
Rot. Bonds9

About ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride

ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride (PubChem CID 3045895) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride
PubChem CID3045895
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Nameethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCCN(CC)CC.Cl
InChIInChI=1S/C24H29ClN2O2.ClH/c1-4-26(5-2)15-10-16-27-22(18-11-8-7-9-12-18)21-17-19(25)13-14-20(21)23(27)24(28)29-6-3;/h7-9,11-14,17H,4-6,10,15-16H2,1-3H3;1H
InChIKeyIGLAODWIVAVDIO-UHFFFAOYSA-N
XLogP6.29
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride (CID 3045895) is ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride is CCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCCN(CC)CC.Cl.
What is the InChIKey of ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
The InChIKey is IGLAODWIVAVDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2.ClH/c1-4-26(5-2)15-10-16-27-22(18-11-8-7-9-12-18)21-17-19(25)13-14-20(21)23(27)24(28)29-6-3;/h7-9,11-14,17H,4-6,10,15-16H2,1-3H3;1H.
What are the key properties of ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride has a molecular weight of 449.42 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[3-(diethylamino)propyl]-3-phenylisoindole-1-carboxylate;hydrochloride is sourced from PubChem (CID 3045895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).