methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C23H24N2O4S — CID 67229113

IUPACmethyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(=CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C23H24N2O4S/c1-29-23(26)18-12-17-13-21(25-22(17)24-14-18)20(11-15-5-3-4-6-15)16-7-9-19(10-8-16)30(2,27)28/h7-15H,3-6H2,1-2H3,(H,24,25)
InChIKeyWRJVCDJGAWATSZ-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.37
Rot. Bonds5

About methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67229113) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67229113
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namemethyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(=CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C23H24N2O4S/c1-29-23(26)18-12-17-13-21(25-22(17)24-14-18)20(11-15-5-3-4-6-15)16-7-9-19(10-8-16)30(2,27)28/h7-15H,3-6H2,1-2H3,(H,24,25)
InChIKeyWRJVCDJGAWATSZ-UHFFFAOYSA-N
XLogP4.37
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67229113) is methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]c(C(=CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1.
What is the InChIKey of methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is WRJVCDJGAWATSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-29-23(26)18-12-17-13-21(25-22(17)24-14-18)20(11-15-5-3-4-6-15)16-7-9-19(10-8-16)30(2,27)28/h7-15H,3-6H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67229113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).