bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide

C44H53BrN4O4S2 — CID 68756200

IUPACbis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide
SMILESBr.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/2C22H26N2O2S.BrH/c2*1-24-12-5-6-19(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*2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t2*19-;/m11./s1
InChIKeyWETNCBJWYSIDGZ-WXMGBDCWSA-N
MW845.97 g/mol
LogP8.22
Rot. Bonds12

About bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide

bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide (PubChem CID 68756200) has the molecular formula C44H53BrN4O4S2 and a molecular weight of 845.97 g/mol. Its IUPAC name is bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide.

Molecular Properties

Compound Namebis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide
PubChem CID68756200
Molecular FormulaC44H53BrN4O4S2
Molecular Weight845.97 g/mol
Exact Mass844.27
IUPAC Namebis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide
SMILESBr.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChIInChI=1S/2C22H26N2O2S.BrH/c2*1-24-12-5-6-19(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*2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t2*19-;/m11./s1
InChIKeyWETNCBJWYSIDGZ-WXMGBDCWSA-N
XLogP8.22
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.97
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide?
The IUPAC name of bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide (CID 68756200) is bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide.
What is the SMILES notation for bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide?
The canonical SMILES for bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide is Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.
What is the InChIKey of bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide?
The InChIKey is WETNCBJWYSIDGZ-WXMGBDCWSA-N. The full InChI is InChI=1S/2C22H26N2O2S.BrH/c2*1-24-12-5-6-19(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*2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t2*19-;/m11./s1.
What are the key properties of bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide?
bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide has a molecular weight of 845.97 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole);hydrobromide is sourced from PubChem (CID 68756200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).