5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate

C22H29BrN2O3S — CID 139060541

IUPAC5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate
SMILESC[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.O.[Br-]
InChIInChI=1S/C22H26N2O2S.BrH.H2O/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;;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H;1H2/t19-;;/m1../s1
InChIKeyBORDVONYOHPTGR-JQDLGSOUSA-N
MW481.46 g/mol
LogP-1.42
Rot. Bonds6

About 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate (PubChem CID 139060541) has the molecular formula C22H29BrN2O3S and a molecular weight of 481.46 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate
PubChem CID139060541
Molecular FormulaC22H29BrN2O3S
Molecular Weight481.46 g/mol
Exact Mass480.11
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate
SMILESC[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.O.[Br-]
InChIInChI=1S/C22H26N2O2S.BrH.H2O/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;;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H;1H2/t19-;;/m1../s1
InChIKeyBORDVONYOHPTGR-JQDLGSOUSA-N
XLogP-1.42
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
5-[5-[2-(benzenesulfonyl)ethyl]-1H-indol-3-yl]pentan-1-amine
CID 143126047
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(Z)-but-2-enedioic acid
CID 46195791
6-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 75084907
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;2-propylpentanoic acid;hydrobromide
CID 67170911
5-[2-(benzenesulfonyl)ethyl]-3-(1-methylpiperidin-4-yl)-1H-indole
CID 71179499
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
5-(2-ethylsulfonylethyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
CID 22873790
4-[2-(benzenesulfonyl)ethyl]-10-methyl-8-aza-10-azoniatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5-tetraene bromide
CID 139025858
2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 118949859
3-[[(2R)-1-[2-(benzenesulfinyl)ethyl]pyrrolidin-2-yl]methyl]-5-(2-ethylsulfonylethyl)-1H-indole
CID 22873797

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate?
The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate (CID 139060541) is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate is C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.O.[Br-].
What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate?
The InChIKey is BORDVONYOHPTGR-JQDLGSOUSA-N. The full InChI is InChI=1S/C22H26N2O2S.BrH.H2O/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;;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H;1H2/t19-;;/m1../s1.
What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate?
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate has a molecular weight of 481.46 g/mol, XLogP of -1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-1-ium-2-yl]methyl]-1H-indole;bromide;hydrate is sourced from PubChem (CID 139060541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).