1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride

C20H32ClN3O3 — CID 158888959

IUPAC1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(OC)ccc21.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-14-10-22(15(9-21-14)12-25-4)11-19(24)23-13-20(2,3)17-8-16(26-5)6-7-18(17)23;/h6-8,14-15,21H,9-13H2,1-5H3;1H/t14-,15-;/m1./s1
InChIKeyHMJUXWJAOMDLTC-CTHHTMFSSA-N
MW397.95 g/mol
LogP2.05
Rot. Bonds5

About 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride

1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride (PubChem CID 158888959) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
PubChem CID158888959
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Name1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(OC)ccc21.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-14-10-22(15(9-21-14)12-25-4)11-19(24)23-13-20(2,3)17-8-16(26-5)6-7-18(17)23;/h6-8,14-15,21H,9-13H2,1-5H3;1H/t14-,15-;/m1./s1
InChIKeyHMJUXWJAOMDLTC-CTHHTMFSSA-N
XLogP2.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methoxy-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 71472250
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfonamide;dihydrochloride
CID 90232423
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfonamide;hydrochloride
CID 71472252
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfinamide
CID 155417788
1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 90232083
1-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232184
1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 90232231
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 155417826
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232134
[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methylcarbamic acid
CID 144607780
2-[(5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 144607801
1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 162619912

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride (CID 158888959) is 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(OC)ccc21.Cl.
What is the InChIKey of 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
The InChIKey is HMJUXWJAOMDLTC-CTHHTMFSSA-N. The full InChI is InChI=1S/C20H31N3O3.ClH/c1-14-10-22(15(9-21-14)12-25-4)11-19(24)23-13-20(2,3)17-8-16(26-5)6-7-18(17)23;/h6-8,14-15,21H,9-13H2,1-5H3;1H/t14-,15-;/m1./s1.
What are the key properties of 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 158888959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).