1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine

C28H28N2O5S2 — CID 67228612

IUPAC1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
SMILESCOc1cnc2c(c1)cc(C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H28N2O5S2/c1-35-23-17-22-18-27(30(28(22)29-19-23)37(33,34)25-10-4-3-5-11-25)26(16-20-8-6-7-9-20)21-12-14-24(15-13-21)36(2,31)32/h3-5,10-20H,6-9H2,1-2H3
InChIKeyNAEZYKJJLNULDP-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.31
Rot. Bonds7

About 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine (PubChem CID 67228612) has the molecular formula C28H28N2O5S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
PubChem CID67228612
Molecular FormulaC28H28N2O5S2
Molecular Weight536.68 g/mol
Exact Mass536.14
IUPAC Name1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
SMILESCOc1cnc2c(c1)cc(C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H28N2O5S2/c1-35-23-17-22-18-27(30(28(22)29-19-23)37(33,34)25-10-4-3-5-11-25)26(16-20-8-6-7-9-20)21-12-14-24(15-13-21)36(2,31)32/h3-5,10-20H,6-9H2,1-2H3
InChIKeyNAEZYKJJLNULDP-UHFFFAOYSA-N
XLogP5.31
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine (CID 67228612) is 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine is COc1cnc2c(c1)cc(C(=CC1CCCC1)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine?
The InChIKey is NAEZYKJJLNULDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S2/c1-35-23-17-22-18-27(30(28(22)29-19-23)37(33,34)25-10-4-3-5-11-25)26(16-20-8-6-7-9-20)21-12-14-24(15-13-21)36(2,31)32/h3-5,10-20H,6-9H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine has a molecular weight of 536.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67228612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).