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

C22H23N3O4S — CID 67229643

IUPACmethyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(/C(=C/C3CCCC3)c3ccc(S(C)(=O)=O)nc3)cc2c1
InChIInChI=1S/C22H23N3O4S/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/h7-14H,3-6H2,1-2H3,(H,24,25)/b18-9+
InChIKeyVIOJVPYTNPPBPC-GIJQJNRQSA-N
MW425.51 g/mol
LogP3.77
Rot. Bonds5

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

methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67229643) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67229643
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]c(/C(=C/C3CCCC3)c3ccc(S(C)(=O)=O)nc3)cc2c1
InChIInChI=1S/C22H23N3O4S/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/h7-14H,3-6H2,1-2H3,(H,24,25)/b18-9+
InChIKeyVIOJVPYTNPPBPC-GIJQJNRQSA-N
XLogP3.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67229643) is methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]c(/C(=C/C3CCCC3)c3ccc(S(C)(=O)=O)nc3)cc2c1.
What is the InChIKey of methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is VIOJVPYTNPPBPC-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H23N3O4S/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/h7-14H,3-6H2,1-2H3,(H,24,25)/b18-9+.
What are the key properties of methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67229643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).