2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid

C26H29N3O6S — CID 59559456

About 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid

2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 59559456) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid
• PubChem CID: 59559456
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid
• SMILES: C#CCOc1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)cn(CC(=O)O)c2n1
• InChI: InChI=1S/C26H29N3O6S/c1-4-15-34-24-10-9-22-23(16-28(17-25(30)31)26(22)27-24)19-11-13-29(14-12-19)36(32,33)21-7-5-20(6-8-21)35-18(2)3/h1,5-10,16,18-19H,11-15,17H2,2-3H3,(H,30,31)
• InChIKey: ACBVUNFPNLFVCJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The IUPAC name of 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 59559456) is 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid is C#CCOc1ccc2c(C3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)cn(CC(=O)O)c2n1.

What is the InChIKey of 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The InChIKey is ACBVUNFPNLFVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-4-15-34-24-10-9-22-23(16-28(17-25(30)31)26(22)27-24)19-11-13-29(14-12-19)36(32,33)21-7-5-20(6-8-21)35-18(2)3/h1,5-10,16,18-19H,11-15,17H2,2-3H3,(H,30,31).

What are the key properties of 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid?

2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 511.60 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-6-prop-2-ynoxypyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 59559456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).