1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol

C25H24BrN3O3S — CID 123439948

IUPAC1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol
SMILESO=S(=O)(c1ccccc1)n1c(C(O)C(c2ccc(Br)cn2)C2CCCC2)cc2cccnc21
InChIInChI=1S/C25H24BrN3O3S/c26-19-12-13-21(28-16-19)23(17-7-4-5-8-17)24(30)22-15-18-9-6-14-27-25(18)29(22)33(31,32)20-10-2-1-3-11-20/h1-3,6,9-17,23-24,30H,4-5,7-8H2
InChIKeyFZMLITHHJNDZIA-UHFFFAOYSA-N
MW526.46 g/mol
LogP5.44
Rot. Bonds6

About 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol

1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol (PubChem CID 123439948) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol
PubChem CID123439948
Molecular FormulaC25H24BrN3O3S
Molecular Weight526.46 g/mol
Exact Mass525.07
IUPAC Name1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol
SMILESO=S(=O)(c1ccccc1)n1c(C(O)C(c2ccc(Br)cn2)C2CCCC2)cc2cccnc21
InChIInChI=1S/C25H24BrN3O3S/c26-19-12-13-21(28-16-19)23(17-7-4-5-8-17)24(30)22-15-18-9-6-14-27-25(18)29(22)33(31,32)20-10-2-1-3-11-20/h1-3,6,9-17,23-24,30H,4-5,7-8H2
InChIKeyFZMLITHHJNDZIA-UHFFFAOYSA-N
XLogP5.44
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-2-(4-methylsulfanylphenyl)ethanol
CID 123573904
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanol
CID 2767904
2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid
CID 76692976
[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
CID 124566474
4-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide
CID 71059564
1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol
CID 67229243
3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
CID 67229150
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide
CID 71059777
(5-bromo-2-pyridinyl)-phenylmethanol
CID 10587663
(5-bromo-2-pyridinyl)-pyrimidin-2-ylmethanol
CID 171846031
4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione
CID 53317841

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol (CID 123439948) is 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol is O=S(=O)(c1ccccc1)n1c(C(O)C(c2ccc(Br)cn2)C2CCCC2)cc2cccnc21.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol?
The InChIKey is FZMLITHHJNDZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c26-19-12-13-21(28-16-19)23(17-7-4-5-8-17)24(30)22-15-18-9-6-14-27-25(18)29(22)33(31,32)20-10-2-1-3-11-20/h1-3,6,9-17,23-24,30H,4-5,7-8H2.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol?
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol has a molecular weight of 526.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol is sourced from PubChem (CID 123439948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).