[5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride

C22H31Cl2N3O — CID 118717936

IUPAC[5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(Cl)cc23)CC1.Cl
InChIInChI=1S/C22H30ClN3O.ClH/c1-2-24-10-12-25(13-11-24)22(27)20-16-26(15-17-6-4-3-5-7-17)21-9-8-18(23)14-19(20)21;/h8-9,14,16-17H,2-7,10-13,15H2,1H3;1H
InChIKeyGPVZAERKQDFRNW-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.07
Rot. Bonds4

About [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride

[5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 118717936) has the molecular formula C22H31Cl2N3O and a molecular weight of 424.42 g/mol. Its IUPAC name is [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID118717936
Molecular FormulaC22H31Cl2N3O
Molecular Weight424.42 g/mol
Exact Mass423.18
IUPAC Name[5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(Cl)cc23)CC1.Cl
InChIInChI=1S/C22H30ClN3O.ClH/c1-2-24-10-12-25(13-11-24)22(27)20-16-26(15-17-6-4-3-5-7-17)21-9-8-18(23)14-19(20)21;/h8-9,14,16-17H,2-7,10-13,15H2,1H3;1H
InChIKeyGPVZAERKQDFRNW-UHFFFAOYSA-N
XLogP5.07
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(cyclopentylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 59016067
[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69491353
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69490579
1-(cyclohexylmethyl)-3-(4-methylpiperazine-1-carbonyl)indole-6-carbonitrile
CID 69488577
(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113221419
6-chloro-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]quinolin-4-one
CID 100735726
6-chloro-N-cycloheptyl-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30132192
(2-amino-5-chlorophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 61108944
[1-(1-cyclohexylethyl)-6-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 69491360
6-chloro-N-cyclobutyl-1-ethyl-N-methyl-4-oxoquinoline-3-carboxamide
CID 75517462
methyl 1-(cyclohexylmethyl)-5-ethenylindole-3-carboxylate
CID 172654676

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride (CID 118717936) is [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride is CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(Cl)cc23)CC1.Cl.
What is the InChIKey of [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is GPVZAERKQDFRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O.ClH/c1-2-24-10-12-25(13-11-24)22(27)20-16-26(15-17-6-4-3-5-7-17)21-9-8-18(23)14-19(20)21;/h8-9,14,16-17H,2-7,10-13,15H2,1H3;1H.
What are the key properties of [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
[5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 424.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 118717936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).