4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one

C26H28N4O2 — CID 140752355

About 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one

4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one (PubChem CID 140752355) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one
• PubChem CID: 140752355
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(C)=O)cc32)cc1
• InChI: InChI=1S/C26H28N4O2/c1-18(31)7-8-20-15-23-26(28-16-20)25(24(32)17-29-13-5-4-6-14-29)19(2)30(23)22-11-9-21(27-3)10-12-22/h9-12,15-16H,4-8,13-14,17H2,1-2H3
• InChIKey: QLWPUVMTVDOGMO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 59.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The IUPAC name of 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one (CID 140752355) is 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one.

What is the SMILES notation for 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The canonical SMILES for 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(C)=O)cc32)cc1.

What is the InChIKey of 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The InChIKey is QLWPUVMTVDOGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18(31)7-8-20-15-23-26(28-16-20)25(24(32)17-29-13-5-4-6-14-29)19(2)30(23)22-11-9-21(27-3)10-12-22/h9-12,15-16H,4-8,13-14,17H2,1-2H3.

What are the key properties of 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one has a molecular weight of 428.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one is sourced from PubChem (CID 140752355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).