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

C23H37N3O4S — CID 90232167

IUPAC1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-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)CC(C)C)cc21
InChIInChI=1S/C23H37N3O4S/c1-16(2)14-31(28,29)19-7-8-20-21(9-19)26(15-23(20,4)5)22(27)12-25-11-17(3)24-10-18(25)13-30-6/h7-9,16-18,24H,10-15H2,1-6H3/t17-,18-/m1/s1
InChIKeyDHAXEIHOHLUHRE-QZTJIDSGSA-N
MW451.63 g/mol
LogP2.05
Rot. Bonds7

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

1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232167) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90232167
Molecular FormulaC23H37N3O4S
Molecular Weight451.63 g/mol
Exact Mass451.25
IUPAC Name1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-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)CC(C)C)cc21
InChIInChI=1S/C23H37N3O4S/c1-16(2)14-31(28,29)19-7-8-20-21(9-19)26(15-23(20,4)5)22(27)12-25-11-17(3)24-10-18(25)13-30-6/h7-9,16-18,24H,10-15H2,1-6H3/t17-,18-/m1/s1
InChIKeyDHAXEIHOHLUHRE-QZTJIDSGSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 90232167) is 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-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)CC(C)C)cc21.
What is the InChIKey of 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is DHAXEIHOHLUHRE-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H37N3O4S/c1-16(2)14-31(28,29)19-7-8-20-21(9-19)26(15-23(20,4)5)22(27)12-25-11-17(3)24-10-18(25)13-30-6/h7-9,16-18,24H,10-15H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 451.63 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-6-(2-methylpropylsulfonyl)-2H-indol-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).