N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C29H38N4O3 — CID 159843645

About N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 159843645) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
• PubChem CID: 159843645
• Molecular Formula: C29H38N4O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.29
• IUPAC Name: N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: CCc1nc2c(cc1NC(=O)c1ccccc1)c(OC(C)C)c(C(=O)CCCCN1CCCC1)n2C
• InChI: InChI=1S/C29H38N4O3/c1-5-23-24(31-29(35)21-13-7-6-8-14-21)19-22-27(36-20(2)3)26(32(4)28(22)30-23)25(34)15-9-10-16-33-17-11-12-18-33/h6-8,13-14,19-20H,5,9-12,15-18H2,1-4H3,(H,31,35)
• InChIKey: NOZYEJBAPRVLMK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The IUPAC name of N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 159843645) is N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

What is the SMILES notation for N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The canonical SMILES for N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is CCc1nc2c(cc1NC(=O)c1ccccc1)c(OC(C)C)c(C(=O)CCCCN1CCCC1)n2C.

What is the InChIKey of N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The InChIKey is NOZYEJBAPRVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-5-23-24(31-29(35)21-13-7-6-8-14-21)19-22-27(36-20(2)3)26(32(4)28(22)30-23)25(34)15-9-10-16-33-17-11-12-18-33/h6-8,13-14,19-20H,5,9-12,15-18H2,1-4H3,(H,31,35).

What are the key properties of N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 490.65 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethyl-1-methyl-3-propan-2-yloxy-2-(5-pyrrolidin-1-ylpentanoyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 159843645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).