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

C23H29N3O3S — CID 71472241

IUPAC1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(S(=O)(=O)c4ccccc4)cc32)CCN1
InChIInChI=1S/C23H29N3O3S/c1-17-14-25(12-11-24-17)15-22(27)26-16-23(2,3)20-10-9-19(13-21(20)26)30(28,29)18-7-5-4-6-8-18/h4-10,13,17,24H,11-12,14-16H2,1-3H3/t17-/m1/s1
InChIKeyAIYJHHOPPCISDS-QGZVFWFLSA-N
MW427.57 g/mol
LogP2.44
Rot. Bonds4

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

1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71472241) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71472241
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(S(=O)(=O)c4ccccc4)cc32)CCN1
InChIInChI=1S/C23H29N3O3S/c1-17-14-25(12-11-24-17)15-22(27)26-16-23(2,3)20-10-9-19(13-21(20)26)30(28,29)18-7-5-4-6-8-18/h4-10,13,17,24H,11-12,14-16H2,1-3H3/t17-/m1/s1
InChIKeyAIYJHHOPPCISDS-QGZVFWFLSA-N
XLogP2.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71472241) is 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(S(=O)(=O)c4ccccc4)cc32)CCN1.
What is the InChIKey of 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is AIYJHHOPPCISDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-14-25(12-11-24-17)15-22(27)26-16-23(2,3)20-10-9-19(13-21(20)26)30(28,29)18-7-5-4-6-8-18/h4-10,13,17,24H,11-12,14-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 427.57 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzenesulfonyl)-3,3-dimethyl-2H-indol-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).