ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate

C25H25N3O4S — CID 58896885

IUPACethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate
SMILESCCOC(=O)C(C)(C)c1cccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C25H25N3O4S/c1-5-32-24(29)25(3,4)22-8-6-7-21(27-22)19-13-15-26-23-20(19)14-16-28(23)33(30,31)18-11-9-17(2)10-12-18/h6-16H,5H2,1-4H3
InChIKeyIXLOJQDYZLHKLB-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.48
Rot. Bonds6

About ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate

ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate (PubChem CID 58896885) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate
PubChem CID58896885
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Nameethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate
SMILESCCOC(=O)C(C)(C)c1cccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C25H25N3O4S/c1-5-32-24(29)25(3,4)22-8-6-7-21(27-22)19-13-15-26-23-20(19)14-16-28(23)33(30,31)18-11-9-17(2)10-12-18/h6-16H,5H2,1-4H3
InChIKeyIXLOJQDYZLHKLB-UHFFFAOYSA-N
XLogP4.48
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate (CID 58896885) is ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate is CCOC(=O)C(C)(C)c1cccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate?
The InChIKey is IXLOJQDYZLHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-32-24(29)25(3,4)22-8-6-7-21(27-22)19-13-15-26-23-20(19)14-16-28(23)33(30,31)18-11-9-17(2)10-12-18/h6-16H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate?
ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate has a molecular weight of 463.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propanoate is sourced from PubChem (CID 58896885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).