[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C24H29N3O5S — CID 43054201

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC1Cc2cc(C(=O)OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-18-14-21-15-20(8-9-22(21)27(18)33(2,30)31)24(29)32-17-23(28)26-12-10-25(11-13-26)16-19-6-4-3-5-7-19/h3-9,15,18H,10-14,16-17H2,1-2H3
InChIKeyJODVZMRTDZIPIO-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.90
Rot. Bonds6

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 43054201) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID43054201
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC1Cc2cc(C(=O)OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-18-14-21-15-20(8-9-22(21)27(18)33(2,30)31)24(29)32-17-23(28)26-12-10-25(11-13-26)16-19-6-4-3-5-7-19/h3-9,15,18H,10-14,16-17H2,1-2H3
InChIKeyJODVZMRTDZIPIO-UHFFFAOYSA-N
XLogP1.90
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate with MolForge

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Related Compounds

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472597
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064015
2-oxopropyl (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9063978
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46612490
[2-(dimethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064244
(2-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382011
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9162606
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144
[2-(tert-butylamino)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47008863
(2-methylphenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472400
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8677189

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 43054201) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CC1Cc2cc(C(=O)OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is JODVZMRTDZIPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-18-14-21-15-20(8-9-22(21)27(18)33(2,30)31)24(29)32-17-23(28)26-12-10-25(11-13-26)16-19-6-4-3-5-7-19/h3-9,15,18H,10-14,16-17H2,1-2H3.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 43054201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).