ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol

C28H43N3O2 — CID 143580048

About ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol

ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol (PubChem CID 143580048) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol.

Molecular Properties

• Compound Name: ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol
• PubChem CID: 143580048
• Molecular Formula: C28H43N3O2
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.34
• IUPAC Name: ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol
• SMILES: CC.CCCCC[C@@H](CO)c1cn(C)c2nc(-c3ccc(C(C)C)nc3OC)c(CC)cc12
• InChI: InChI=1S/C26H37N3O2.C2H6/c1-7-9-10-11-19(16-30)22-15-29(5)25-21(22)14-18(8-2)24(28-25)20-12-13-23(17(3)4)27-26(20)31-6;1-2/h12-15,17,19,30H,7-11,16H2,1-6H3;1-2H3/t19-;/m0./s1
• InChIKey: WKPWYJASNCXNAC-FYZYNONXSA-N
• XLogP: 7.01
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol?

The IUPAC name of ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol (CID 143580048) is ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol.

What is the SMILES notation for ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol?

The canonical SMILES for ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol is CC.CCCCC[C@@H](CO)c1cn(C)c2nc(-c3ccc(C(C)C)nc3OC)c(CC)cc12.

What is the InChIKey of ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol?

The InChIKey is WKPWYJASNCXNAC-FYZYNONXSA-N. The full InChI is InChI=1S/C26H37N3O2.C2H6/c1-7-9-10-11-19(16-30)22-15-29(5)25-21(22)14-18(8-2)24(28-25)20-12-13-23(17(3)4)27-26(20)31-6;1-2/h12-15,17,19,30H,7-11,16H2,1-6H3;1-2H3/t19-;/m0./s1.

What are the key properties of ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol?

ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol has a molecular weight of 453.67 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2R)-2-[5-ethyl-6-(2-methoxy-6-propan-2-yl-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]heptan-1-ol is sourced from PubChem (CID 143580048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).