1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

C26H35N3O2 — CID 90231999

IUPAC1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C26H35N3O2/c1-19-15-28(22(14-27-19)17-31-4)16-25(30)29-18-26(2,3)23-11-10-21(13-24(23)29)12-20-8-6-5-7-9-20/h5-11,13,19,22,27H,12,14-18H2,1-4H3/t19-,22-/m1/s1
InChIKeyGPDPIVHMJSJBPD-DENIHFKCSA-N
MW421.59 g/mol
LogP3.21
Rot. Bonds6

About 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90231999) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90231999
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C26H35N3O2/c1-19-15-28(22(14-27-19)17-31-4)16-25(30)29-18-26(2,3)23-11-10-21(13-24(23)29)12-20-8-6-5-7-9-20/h5-11,13,19,22,27H,12,14-18H2,1-4H3/t19-,22-/m1/s1
InChIKeyGPDPIVHMJSJBPD-DENIHFKCSA-N
XLogP3.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 90231999) is 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cc3ccccc3)cc21.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is GPDPIVHMJSJBPD-DENIHFKCSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-19-15-28(22(14-27-19)17-31-4)16-25(30)29-18-26(2,3)23-11-10-21(13-24(23)29)12-20-8-6-5-7-9-20/h5-11,13,19,22,27H,12,14-18H2,1-4H3/t19-,22-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 421.59 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90231999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).