5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C27H28N4O2S — CID 59238843

IUPAC5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4C5CC6CC(C5)CC4C6)cc23)cn1
InChIInChI=1S/C27H28N4O2S/c1-30-15-22(14-29-30)25-16-31(34(32,33)23-5-3-2-4-6-23)27-24(25)12-21(13-28-27)26-19-8-17-7-18(10-19)11-20(26)9-17/h2-6,12-20,26H,7-11H2,1H3
InChIKeyAKRPUGDKULMPPX-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.21
Rot. Bonds4

About 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238843) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238843
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4C5CC6CC(C5)CC4C6)cc23)cn1
InChIInChI=1S/C27H28N4O2S/c1-30-15-22(14-29-30)25-16-31(34(32,33)23-5-3-2-4-6-23)27-24(25)12-21(13-28-27)26-19-8-17-7-18(10-19)11-20(26)9-17/h2-6,12-20,26H,7-11H2,1H3
InChIKeyAKRPUGDKULMPPX-UHFFFAOYSA-N
XLogP5.21
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238843) is 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4C5CC6CC(C5)CC4C6)cc23)cn1.
What is the InChIKey of 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is AKRPUGDKULMPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-30-15-22(14-29-30)25-16-31(34(32,33)23-5-3-2-4-6-23)27-24(25)12-21(13-28-27)26-19-8-17-7-18(10-19)11-20(26)9-17/h2-6,12-20,26H,7-11H2,1H3.
What are the key properties of 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 472.61 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-adamantyl)-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).