1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol

C25H26N2O2 — CID 25155636

About 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol

1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol (PubChem CID 25155636) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol
• PubChem CID: 25155636
• Molecular Formula: C25H26N2O2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20
• IUPAC Name: 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(O)CC(C)C)c3)cc12
• InChI: InChI=1S/C25H26N2O2/c1-16(2)11-23(28)18-8-6-7-17(12-18)19-13-21-22(15-27-25(21)26-14-19)20-9-4-5-10-24(20)29-3/h4-10,12-16,23,28H,11H2,1-3H3,(H,26,27)
• InChIKey: YEKDVHMUPVRVBL-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 58.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol?

The IUPAC name of 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol (CID 25155636) is 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol.

What is the SMILES notation for 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol?

The canonical SMILES for 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(O)CC(C)C)c3)cc12.

What is the InChIKey of 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol?

The InChIKey is YEKDVHMUPVRVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-16(2)11-23(28)18-8-6-7-17(12-18)19-13-21-22(15-27-25(21)26-14-19)20-9-4-5-10-24(20)29-3/h4-10,12-16,23,28H,11H2,1-3H3,(H,26,27).

What are the key properties of 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol?

1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol has a molecular weight of 386.50 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-methylbutan-1-ol is sourced from PubChem (CID 25155636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).