N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide

C29H41N3O — CID 129205025

About N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide

N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide (PubChem CID 129205025) has the molecular formula C29H41N3O and a molecular weight of 447.67 g/mol. Its IUPAC name is N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide
• PubChem CID: 129205025
• Molecular Formula: C29H41N3O
• Molecular Weight: 447.67 g/mol
• Exact Mass: 447.32
• IUPAC Name: N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide
• SMILES: C=C/C(=C\C=C/C)c1cn(CCCNC(=O)C2CCCCCCCC2)c2cnc(CC)cc12
• InChI: InChI=1S/C29H41N3O/c1-4-7-15-23(5-2)27-22-32(28-21-31-25(6-3)20-26(27)28)19-14-18-30-29(33)24-16-12-10-8-9-11-13-17-24/h4-5,7,15,20-22,24H,2,6,8-14,16-19H2,1,3H3,(H,30,33)/b7-4-,23-15+
• InChIKey: MKNSFKYJUQZNNZ-IKDWJMPISA-N
• XLogP: 7.00
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide?

The IUPAC name of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide (CID 129205025) is N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide.

What is the SMILES notation for N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide?

The canonical SMILES for N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide is C=C/C(=C\C=C/C)c1cn(CCCNC(=O)C2CCCCCCCC2)c2cnc(CC)cc12.

What is the InChIKey of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide?

The InChIKey is MKNSFKYJUQZNNZ-IKDWJMPISA-N. The full InChI is InChI=1S/C29H41N3O/c1-4-7-15-23(5-2)27-22-32(28-21-31-25(6-3)20-26(27)28)19-14-18-30-29(33)24-16-12-10-8-9-11-13-17-24/h4-5,7,15,20-22,24H,2,6,8-14,16-19H2,1,3H3,(H,30,33)/b7-4-,23-15+.

What are the key properties of N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide?

N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide has a molecular weight of 447.67 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrrolo[2,3-c]pyridin-1-yl]propyl]cyclononanecarboxamide is sourced from PubChem (CID 129205025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).