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

C22H27N3O3S — CID 92671043

IUPAC[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C
InChIInChI=1S/C22H27N3O3S/c1-3-29(27,28)25-17(2)15-19-16-18(9-10-21(19)25)22(26)24-13-11-23(12-14-24)20-7-5-4-6-8-20/h4-10,16-17H,3,11-15H2,1-2H3/t17-/m0/s1
InChIKeySDMRVFUESJSVPD-KRWDZBQOSA-N
MW413.54 g/mol
LogP2.75
Rot. Bonds4

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

[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 92671043) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID92671043
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C
InChIInChI=1S/C22H27N3O3S/c1-3-29(27,28)25-17(2)15-19-16-18(9-10-21(19)25)22(26)24-13-11-23(12-14-24)20-7-5-4-6-8-20/h4-10,16-17H,3,11-15H2,1-2H3/t17-/m0/s1
InChIKeySDMRVFUESJSVPD-KRWDZBQOSA-N
XLogP2.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 92671050
[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 92671037
[(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92671247
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[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
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 87029983
(2S)-N,N-dibenzyl-1-ethylsulfonyl-2-methyl-2,3-dihydroindole-5-carboxamide
CID 92671023
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone (CID 92671043) is [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone is CCS(=O)(=O)N1c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2C[C@@H]1C.
What is the InChIKey of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is SDMRVFUESJSVPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-29(27,28)25-17(2)15-19-16-18(9-10-21(19)25)22(26)24-13-11-23(12-14-24)20-7-5-4-6-8-20/h4-10,16-17H,3,11-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone?
[(2S)-1-ethylsulfonyl-2-methyl-2,3-dihydroindol-5-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 413.54 g/mol, XLogP of 2.75, 4 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-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 92671043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).