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

C23H26N2O4S — CID 53251407

IUPACmethyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C23H26N2O4S/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/h7-10,12-15,20H,3-6,11H2,1-2H3,(H,24,25)
InChIKeyONDFVBNKZDDFLF-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.47
Rot. Bonds6

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

methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 53251407) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID53251407
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namemethyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)cc2c1
InChIInChI=1S/C23H26N2O4S/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/h7-10,12-15,20H,3-6,11H2,1-2H3,(H,24,25)
InChIKeyONDFVBNKZDDFLF-UHFFFAOYSA-N
XLogP4.47
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.47
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)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 53251407) is methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-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)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ONDFVBNKZDDFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/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/h7-10,12-15,20H,3-6,11H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.47, 6 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)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 53251407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).