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

C23H28Cl2N2O2 — CID 3045893

IUPACethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCN(CC)CC.Cl
InChIInChI=1S/C23H27ClN2O2.ClH/c1-4-25(5-2)14-15-26-21(17-10-8-7-9-11-17)20-16-18(24)12-13-19(20)22(26)23(27)28-6-3;/h7-13,16H,4-6,14-15H2,1-3H3;1H
InChIKeyJARRFJLRNFBULQ-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.90
Rot. Bonds8

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

ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride (PubChem CID 3045893) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride
PubChem CID3045893
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Nameethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCN(CC)CC.Cl
InChIInChI=1S/C23H27ClN2O2.ClH/c1-4-25(5-2)14-15-26-21(17-10-8-7-9-11-17)20-16-18(24)12-13-19(20)22(26)23(27)28-6-3;/h7-13,16H,4-6,14-15H2,1-3H3;1H
InChIKeyJARRFJLRNFBULQ-UHFFFAOYSA-N
XLogP5.90
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-piperidin-1-ylphenyl)ethyl 5-chloro-3-ethyl-1H-indole-2-carboxylate
CID 60155736
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-2-carboxylate
CID 15983325
Ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187134
Indole-2-carboxylic acid, 1-benzyl-, ethyl ester
CID 140166
Ethyl 1-(4-chlorobenzyl)-1H-indole-2-carboxylate
CID 10519288
2H-Isoindole-1-carboxylic acid, 5-chloro-2-(3-(diethylamino)propyl)-3-phenyl-, ethyl ester, monohydrochloride
CID 3045895
2H-Isoindole-1-carboxylic acid, 5-chloro-3-(4-chlorophenyl)-2-(2-(diethylamino)ethyl)-, ethyl ester
CID 3045897
2-Diethylaminoethyl 1-benzylindole-2-carboxylate
CID 393486
2-Diethylaminoethyl 1-phenylindole-2-carboxylate
CID 393492
ethyl 1-[2-(diethylamino)ethyl]-1H-indole-2-carboxylate hydrochloride
CID 2975215
Ethyl 2-(4-chlorophenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901617
2-[4-(dimethylamino)phenyl]ethyl 5-chloro-3-ethyl-1H-indole-2-carboxylate
CID 60155738

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride (CID 3045893) is ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride is CCOC(=O)c1c2ccc(Cl)cc2c(-c2ccccc2)n1CCN(CC)CC.Cl.
What is the InChIKey of ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
The InChIKey is JARRFJLRNFBULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2.ClH/c1-4-25(5-2)14-15-26-21(17-10-8-7-9-11-17)20-16-18(24)12-13-19(20)22(26)23(27)28-6-3;/h7-13,16H,4-6,14-15H2,1-3H3;1H.
What are the key properties of ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride?
ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride has a molecular weight of 435.40 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[2-(diethylamino)ethyl]-3-phenylisoindole-1-carboxylate;hydrochloride is sourced from PubChem (CID 3045893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).