(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone

C22H25N3O3S — CID 17406284

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2c1C
InChIInChI=1S/C22H25N3O3S/c1-16-17(2)23-21-9-8-19(14-20(16)21)22(26)24-10-12-25(13-11-24)29(27,28)15-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3
InChIKeyZLEODTFFODJPGP-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.07
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone (PubChem CID 17406284) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
PubChem CID17406284
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2c1C
InChIInChI=1S/C22H25N3O3S/c1-16-17(2)23-21-9-8-19(14-20(16)21)22(26)24-10-12-25(13-11-24)29(27,28)15-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3
InChIKeyZLEODTFFODJPGP-UHFFFAOYSA-N
XLogP3.07
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethyl-1H-indol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31282088
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955
(2,3-dimethyl-1H-indol-5-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26868969
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
3,4-dihydro-1H-isoquinolin-2-yl-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4788431
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365094
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 138041779
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029189
(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 27757367
4-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methylpiperazin-2-one
CID 64694144

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone (CID 17406284) is (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone is Cc1[nH]c2ccc(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2c1C.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone?
The InChIKey is ZLEODTFFODJPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-17(2)23-21-9-8-19(14-20(16)21)22(26)24-10-12-25(13-11-24)29(27,28)15-18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone has a molecular weight of 411.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone is sourced from PubChem (CID 17406284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).