1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine

C21H23N3O3S — CID 53161201

IUPAC1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCCn1cc(C2=CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2cccnc21
InChIInChI=1S/C21H23N3O3S/c1-3-23-15-20(19-5-4-12-22-21(19)23)16-10-13-24(14-11-16)28(25,26)18-8-6-17(27-2)7-9-18/h4-10,12,15H,3,11,13-14H2,1-2H3
InChIKeyBNKNSGAIAJDREM-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.54
Rot. Bonds5

About 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine

1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 53161201) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID53161201
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCCn1cc(C2=CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2cccnc21
InChIInChI=1S/C21H23N3O3S/c1-3-23-15-20(19-5-4-12-22-21(19)23)16-10-13-24(14-11-16)28(25,26)18-8-6-17(27-2)7-9-18/h4-10,12,15H,3,11,13-14H2,1-2H3
InChIKeyBNKNSGAIAJDREM-UHFFFAOYSA-N
XLogP3.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine (CID 53161201) is 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine is CCn1cc(C2=CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2cccnc21.
What is the InChIKey of 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is BNKNSGAIAJDREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-23-15-20(19-5-4-12-22-21(19)23)16-10-13-24(14-11-16)28(25,26)18-8-6-17(27-2)7-9-18/h4-10,12,15H,3,11,13-14H2,1-2H3.
What are the key properties of 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 397.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53161201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).