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

C28H29N3O3S — CID 166124439

IUPAC(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCC(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C28H29N3O3S/c1-19(2)35(33,34)24-10-8-21(9-11-24)23-16-25-26(18-30-27(25)29-17-23)28(32)31-14-12-22(13-15-31)20-6-4-3-5-7-20/h3-11,16-19,22H,12-15H2,1-2H3,(H,29,30)
InChIKeyLADHVPDZLWOPJP-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.43
Rot. Bonds5

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

(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 166124439) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID166124439
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCC(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C28H29N3O3S/c1-19(2)35(33,34)24-10-8-21(9-11-24)23-16-25-26(18-30-27(25)29-17-23)28(32)31-14-12-22(13-15-31)20-6-4-3-5-7-20/h3-11,16-19,22H,12-15H2,1-2H3,(H,29,30)
InChIKeyLADHVPDZLWOPJP-UHFFFAOYSA-N
XLogP5.43
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 166124439) is (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCC(c5ccccc5)CC4)c3c2)cc1.
What is the InChIKey of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is LADHVPDZLWOPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-19(2)35(33,34)24-10-8-21(9-11-24)23-16-25-26(18-30-27(25)29-17-23)28(32)31-14-12-22(13-15-31)20-6-4-3-5-7-20/h3-11,16-19,22H,12-15H2,1-2H3,(H,29,30).
What are the key properties of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 487.63 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 166124439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).