1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine

C25H31N3O2S — CID 71840187

IUPAC1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c2cccnc21
InChIInChI=1S/C25H31N3O2S/c1-6-12-27-16-23(22-8-7-11-26-25(22)27)21-9-13-28(14-10-21)31(29,30)24-19(4)17(2)15-18(3)20(24)5/h7-9,11,15-16H,6,10,12-14H2,1-5H3
InChIKeyVGZFXIHCWGYPEI-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.16
Rot. Bonds5

About 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine

1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 71840187) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID71840187
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c2cccnc21
InChIInChI=1S/C25H31N3O2S/c1-6-12-27-16-23(22-8-7-11-26-25(22)27)21-9-13-28(14-10-21)31(29,30)24-19(4)17(2)15-18(3)20(24)5/h7-9,11,15-16H,6,10,12-14H2,1-5H3
InChIKeyVGZFXIHCWGYPEI-UHFFFAOYSA-N
XLogP5.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine (CID 71840187) is 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine is CCCn1cc(C2=CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c2cccnc21.
What is the InChIKey of 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is VGZFXIHCWGYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-6-12-27-16-23(22-8-7-11-26-25(22)27)21-9-13-28(14-10-21)31(29,30)24-19(4)17(2)15-18(3)20(24)5/h7-9,11,15-16H,6,10,12-14H2,1-5H3.
What are the key properties of 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine?
1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 437.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71840187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).