5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine

C21H22BrClN2O2S — CID 127042498

IUPAC5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl
InChIInChI=1S/C21H22BrClN2O2S/c1-28(26,27)20-7-6-14(10-18(20)23)17(8-13-4-2-3-5-13)19-11-15-9-16(22)12-24-21(15)25-19/h6-7,9-13,17H,2-5,8H2,1H3,(H,24,25)
InChIKeyLMEULCGFTKAMLF-UHFFFAOYSA-N
MW481.84 g/mol
LogP6.09
Rot. Bonds5

About 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 127042498) has the molecular formula C21H22BrClN2O2S and a molecular weight of 481.84 g/mol. Its IUPAC name is 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID127042498
Molecular FormulaC21H22BrClN2O2S
Molecular Weight481.84 g/mol
Exact Mass480.03
IUPAC Name5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl
InChIInChI=1S/C21H22BrClN2O2S/c1-28(26,27)20-7-6-14(10-18(20)23)17(8-13-4-2-3-5-13)19-11-15-9-16(22)12-24-21(15)25-19/h6-7,9-13,17H,2-5,8H2,1H3,(H,24,25)
InChIKeyLMEULCGFTKAMLF-UHFFFAOYSA-N
XLogP6.09
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine (CID 127042498) is 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl.
What is the InChIKey of 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LMEULCGFTKAMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN2O2S/c1-28(26,27)20-7-6-14(10-18(20)23)17(8-13-4-2-3-5-13)19-11-15-9-16(22)12-24-21(15)25-19/h6-7,9-13,17H,2-5,8H2,1H3,(H,24,25).
What are the key properties of 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 481.84 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(3-chloro-4-methylsulfonylphenyl)-2-cyclopentylethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 127042498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).