3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

C28H31N3O2S — CID 166124447

IUPAC3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(CN4CCC(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C28H31N3O2S/c1-20(2)34(32,33)26-10-8-22(9-11-26)24-16-27-25(18-30-28(27)29-17-24)19-31-14-12-23(13-15-31)21-6-4-3-5-7-21/h3-11,16-18,20,23H,12-15,19H2,1-2H3,(H,29,30)
InChIKeyNBPCQXRUEKYDML-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.79
Rot. Bonds6

About 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine

3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166124447) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID166124447
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(CN4CCC(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C28H31N3O2S/c1-20(2)34(32,33)26-10-8-22(9-11-26)24-16-27-25(18-30-28(27)29-17-24)19-31-14-12-23(13-15-31)21-6-4-3-5-7-21/h3-11,16-18,20,23H,12-15,19H2,1-2H3,(H,29,30)
InChIKeyNBPCQXRUEKYDML-UHFFFAOYSA-N
XLogP5.79
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 166124447) is 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(CN4CCC(c5ccccc5)CC4)c3c2)cc1.
What is the InChIKey of 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NBPCQXRUEKYDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-20(2)34(32,33)26-10-8-22(9-11-26)24-16-27-25(18-30-28(27)29-17-24)19-31-14-12-23(13-15-31)21-6-4-3-5-7-21/h3-11,16-18,20,23H,12-15,19H2,1-2H3,(H,29,30).
What are the key properties of 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine?
3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 473.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166124447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).