2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone

C16H23N3O3S — CID 71472075

IUPAC2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(S(C)(=O)=O)cc32)CCN1
InChIInChI=1S/C16H23N3O3S/c1-12-10-18(8-6-17-12)11-16(20)19-7-5-13-3-4-14(9-15(13)19)23(2,21)22/h3-4,9,12,17H,5-8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyZTMPEYVVEBGYEB-GFCCVEGCSA-N
MW337.45 g/mol
LogP0.27
Rot. Bonds3

About 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone

2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 71472075) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID71472075
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(S(C)(=O)=O)cc32)CCN1
InChIInChI=1S/C16H23N3O3S/c1-12-10-18(8-6-17-12)11-16(20)19-7-5-13-3-4-14(9-15(13)19)23(2,21)22/h3-4,9,12,17H,5-8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyZTMPEYVVEBGYEB-GFCCVEGCSA-N
XLogP0.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone (CID 71472075) is 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone is C[C@@H]1CN(CC(=O)N2CCc3ccc(S(C)(=O)=O)cc32)CCN1.
What is the InChIKey of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is ZTMPEYVVEBGYEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12-10-18(8-6-17-12)11-16(20)19-7-5-13-3-4-14(9-15(13)19)23(2,21)22/h3-4,9,12,17H,5-8,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone?
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 337.45 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methylpiperazin-1-yl]-1-(6-methylsulfonyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 71472075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).