(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

C21H24N4O3S — CID 166124448

IUPAC(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3[nH]2)CC1
InChIInChI=1S/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-13-16-12-17(14-22-20(16)23-19)15-4-6-18(7-5-15)29(2,27)28/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,23)
InChIKeyZSTOXDAGPJCNHY-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.41
Rot. Bonds4

About (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (PubChem CID 166124448) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
PubChem CID166124448
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3[nH]2)CC1
InChIInChI=1S/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-13-16-12-17(14-22-20(16)23-19)15-4-6-18(7-5-15)29(2,27)28/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,23)
InChIKeyZSTOXDAGPJCNHY-UHFFFAOYSA-N
XLogP2.41
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (CID 166124448) is (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is CCN1CCN(C(=O)c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3[nH]2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The InChIKey is ZSTOXDAGPJCNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-13-16-12-17(14-22-20(16)23-19)15-4-6-18(7-5-15)29(2,27)28/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,23).
What are the key properties of (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone has a molecular weight of 412.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 166124448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).