sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide

C22H25N2NaO2S — CID 57414178

IUPACsodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide
SMILESCN1CCC[C@@H]1Cc1c[n-]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.[Na+]
InChIInChI=1S/C22H25N2O2S.Na/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19H,5-6,11-13,15H2,1H3;/q-1;+1/t19-;/m1./s1
InChIKeyLSFHLRVRXJMEBW-FSRHSHDFSA-N
MW404.51 g/mol
LogP0.45
Rot. Bonds6

About sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide

sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide (PubChem CID 57414178) has the molecular formula C22H25N2NaO2S and a molecular weight of 404.51 g/mol. Its IUPAC name is sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide.

Molecular Properties

Compound Namesodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide
PubChem CID57414178
Molecular FormulaC22H25N2NaO2S
Molecular Weight404.51 g/mol
Exact Mass404.15
IUPAC Namesodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide
SMILESCN1CCC[C@@H]1Cc1c[n-]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.[Na+]
InChIInChI=1S/C22H25N2O2S.Na/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19H,5-6,11-13,15H2,1H3;/q-1;+1/t19-;/m1./s1
InChIKeyLSFHLRVRXJMEBW-FSRHSHDFSA-N
XLogP0.45
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 75084907
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;ethene
CID 143897190
1-[5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethanone
CID 59095980
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(Z)-but-2-enedioic acid
CID 46195791
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide
CID 67170911
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 118950029
2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 118949859
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
CID 118950063
5-[2-(benzenesulfonyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-indole
CID 71179499

Frequently Asked Questions

What is the IUPAC name of sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide?
The IUPAC name of sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide (CID 57414178) is sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide.
What is the SMILES notation for sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide?
The canonical SMILES for sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide is CN1CCC[C@@H]1Cc1c[n-]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.[Na+].
What is the InChIKey of sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide?
The InChIKey is LSFHLRVRXJMEBW-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H25N2O2S.Na/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19H,5-6,11-13,15H2,1H3;/q-1;+1/t19-;/m1./s1.
What are the key properties of sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide?
sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide has a molecular weight of 404.51 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-ide is sourced from PubChem (CID 57414178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).