methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C22H25N3O4S — CID 67229861

IUPACmethyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)nc3)cc2c1
InChIInChI=1S/C22H25N3O4S/c1-29-22(26)17-10-16-11-19(25-21(16)24-13-17)18(9-14-5-3-4-6-14)15-7-8-20(23-12-15)30(2,27)28/h7-8,10-14,18H,3-6,9H2,1-2H3,(H,24,25)
InChIKeyZAUIAMKAPHWURL-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67229861) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67229861
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namemethyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)nc3)cc2c1
InChIInChI=1S/C22H25N3O4S/c1-29-22(26)17-10-16-11-19(25-21(16)24-13-17)18(9-14-5-3-4-6-14)15-7-8-20(23-12-15)30(2,27)28/h7-8,10-14,18H,3-6,9H2,1-2H3,(H,24,25)
InChIKeyZAUIAMKAPHWURL-UHFFFAOYSA-N
XLogP3.86
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67229861) is methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]c(C(CC3CCCC3)c3ccc(S(C)(=O)=O)nc3)cc2c1.
What is the InChIKey of methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZAUIAMKAPHWURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-29-22(26)17-10-16-11-19(25-21(16)24-13-17)18(9-14-5-3-4-6-14)15-7-8-20(23-12-15)30(2,27)28/h7-8,10-14,18H,3-6,9H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67229861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).