[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone

C17H25N3O3S — CID 92671037

IUPAC[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N3CCN(C)CC3)cc2C[C@@H]1C
InChIInChI=1S/C17H25N3O3S/c1-4-24(22,23)20-13(2)11-15-12-14(5-6-16(15)20)17(21)19-9-7-18(3)8-10-19/h5-6,12-13H,4,7-11H2,1-3H3/t13-/m0/s1
InChIKeyYDTUZYFQLIAGJY-ZDUSSCGKSA-N
MW351.47 g/mol
LogP1.17
Rot. Bonds3

About [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone

[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 92671037) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID92671037
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N3CCN(C)CC3)cc2C[C@@H]1C
InChIInChI=1S/C17H25N3O3S/c1-4-24(22,23)20-13(2)11-15-12-14(5-6-16(15)20)17(21)19-9-7-18(3)8-10-19/h5-6,12-13H,4,7-11H2,1-3H3/t13-/m0/s1
InChIKeyYDTUZYFQLIAGJY-ZDUSSCGKSA-N
XLogP1.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671043
[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 92671050
azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
(2R)-N-(4-acetamidophenyl)-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671018
(2R)-N-butyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92670891
(2S)-1-ethylsulfonyl-2-methyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 92671060
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46522258

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 92671037) is [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone is CCS(=O)(=O)N1c2ccc(C(=O)N3CCN(C)CC3)cc2C[C@@H]1C.
What is the InChIKey of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YDTUZYFQLIAGJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-4-24(22,23)20-13(2)11-15-12-14(5-6-16(15)20)17(21)19-9-7-18(3)8-10-19/h5-6,12-13H,4,7-11H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 351.47 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 92671037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).