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

C26H35N3O4S — CID 90232251

IUPAC1-(6-benzylsulfonyl-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(S(=O)(=O)Cc3ccccc3)cc21
InChIInChI=1S/C26H35N3O4S/c1-19-14-28(21(13-27-19)16-33-4)15-25(30)29-18-26(2,3)23-11-10-22(12-24(23)29)34(31,32)17-20-8-6-5-7-9-20/h5-12,19,21,27H,13-18H2,1-4H3/t19-,21-/m1/s1
InChIKeyUDYYPLCSNYIPHQ-TZIWHRDSSA-N
MW485.65 g/mol
LogP2.59
Rot. Bonds7

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

1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232251) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90232251
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name1-(6-benzylsulfonyl-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(S(=O)(=O)Cc3ccccc3)cc21
InChIInChI=1S/C26H35N3O4S/c1-19-14-28(21(13-27-19)16-33-4)15-25(30)29-18-26(2,3)23-11-10-22(12-24(23)29)34(31,32)17-20-8-6-5-7-9-20/h5-12,19,21,27H,13-18H2,1-4H3/t19-,21-/m1/s1
InChIKeyUDYYPLCSNYIPHQ-TZIWHRDSSA-N
XLogP2.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 90232251) is 1-(6-benzylsulfonyl-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-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzylsulfonyl-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(S(=O)(=O)Cc3ccccc3)cc21.
What is the InChIKey of 1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is UDYYPLCSNYIPHQ-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-19-14-28(21(13-27-19)16-33-4)15-25(30)29-18-26(2,3)23-11-10-22(12-24(23)29)34(31,32)17-20-8-6-5-7-9-20/h5-12,19,21,27H,13-18H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of 1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 485.65 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).