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

C25H31N3O5S — CID 55472597

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O5S/c1-18-15-22-16-21(9-10-23(22)28(18)34(3,31)32)25(30)33-19(2)24(29)27-13-11-26(12-14-27)17-20-7-5-4-6-8-20/h4-10,16,18-19H,11-15,17H2,1-3H3
InChIKeyPELKJIPPQXEUFJ-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.29
Rot. Bonds6

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

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 55472597) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID55472597
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O5S/c1-18-15-22-16-21(9-10-23(22)28(18)34(3,31)32)25(30)33-19(2)24(29)27-13-11-26(12-14-27)17-20-7-5-4-6-8-20/h4-10,16,18-19H,11-15,17H2,1-3H3
InChIKeyPELKJIPPQXEUFJ-UHFFFAOYSA-N
XLogP2.29
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46544610
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43054201
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993127
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46612490
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385932
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9162606
(2-oxo-1,2-diphenylethyl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43019018
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993066
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55393380
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064306
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064331

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 55472597) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is PELKJIPPQXEUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18-15-22-16-21(9-10-23(22)28(18)34(3,31)32)25(30)33-19(2)24(29)27-13-11-26(12-14-27)17-20-7-5-4-6-8-20/h4-10,16,18-19H,11-15,17H2,1-3H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55472597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).