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

C21H33N3O4S — CID 90232004

IUPAC1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C
InChIInChI=1S/C21H33N3O4S/c1-6-29(26,27)17-7-8-18-19(9-17)24(14-21(18,3)4)20(25)12-23-11-15(2)22-10-16(23)13-28-5/h7-9,15-16,22H,6,10-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyDWJVIDCLWYONHB-HZPDHXFCSA-N
MW423.58 g/mol
LogP1.41
Rot. Bonds6

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

1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232004) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90232004
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C
InChIInChI=1S/C21H33N3O4S/c1-6-29(26,27)17-7-8-18-19(9-17)24(14-21(18,3)4)20(25)12-23-11-15(2)22-10-16(23)13-28-5/h7-9,15-16,22H,6,10-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyDWJVIDCLWYONHB-HZPDHXFCSA-N
XLogP1.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 90232004) is 1-(6-ethylsulfonyl-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-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is CCS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1COC)CC2(C)C.
What is the InChIKey of 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is DWJVIDCLWYONHB-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-6-29(26,27)17-7-8-18-19(9-17)24(14-21(18,3)4)20(25)12-23-11-15(2)22-10-16(23)13-28-5/h7-9,15-16,22H,6,10-14H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 423.58 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).