3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine

C23H30N4O2S — CID 53145518

IUPAC3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine
SMILESCCn1cc(CCN2CCN(S(=O)(=O)c3cc(C)cc(C)c3)CC2)c2cccnc21
InChIInChI=1S/C23H30N4O2S/c1-4-26-17-20(22-6-5-8-24-23(22)26)7-9-25-10-12-27(13-11-25)30(28,29)21-15-18(2)14-19(3)16-21/h5-6,8,14-17H,4,7,9-13H2,1-3H3
InChIKeyIURPDGVXCANNCO-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.22
Rot. Bonds6

About 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine

3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine (PubChem CID 53145518) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine
PubChem CID53145518
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine
SMILESCCn1cc(CCN2CCN(S(=O)(=O)c3cc(C)cc(C)c3)CC2)c2cccnc21
InChIInChI=1S/C23H30N4O2S/c1-4-26-17-20(22-6-5-8-24-23(22)26)7-9-25-10-12-27(13-11-25)30(28,29)21-15-18(2)14-19(3)16-21/h5-6,8,14-17H,4,7,9-13H2,1-3H3
InChIKeyIURPDGVXCANNCO-UHFFFAOYSA-N
XLogP3.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine (CID 53145518) is 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine is CCn1cc(CCN2CCN(S(=O)(=O)c3cc(C)cc(C)c3)CC2)c2cccnc21.
What is the InChIKey of 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine?
The InChIKey is IURPDGVXCANNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-4-26-17-20(22-6-5-8-24-23(22)26)7-9-25-10-12-27(13-11-25)30(28,29)21-15-18(2)14-19(3)16-21/h5-6,8,14-17H,4,7,9-13H2,1-3H3.
What are the key properties of 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine?
3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine has a molecular weight of 426.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53145518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).