N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide

C25H30N4O2 — CID 67158084

About N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide

N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide (PubChem CID 67158084) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide
• PubChem CID: 67158084
• Molecular Formula: C25H30N4O2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.24
• IUPAC Name: N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide
• SMILES: CCCCCCN(C)C(=O)Cn1cc(-c2cc3cccnc3[nH]2)c2cc(OC)ccc21
• InChI: InChI=1S/C25H30N4O2/c1-4-5-6-7-13-28(2)24(30)17-29-16-21(20-15-19(31-3)10-11-23(20)29)22-14-18-9-8-12-26-25(18)27-22/h8-12,14-16H,4-7,13,17H2,1-3H3,(H,26,27)
• InChIKey: ALAPIKFWUDOALU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide?

The IUPAC name of N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide (CID 67158084) is N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide.

What is the SMILES notation for N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide?

The canonical SMILES for N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide is CCCCCCN(C)C(=O)Cn1cc(-c2cc3cccnc3[nH]2)c2cc(OC)ccc21.

What is the InChIKey of N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide?

The InChIKey is ALAPIKFWUDOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-5-6-7-13-28(2)24(30)17-29-16-21(20-15-19(31-3)10-11-23(20)29)22-14-18-9-8-12-26-25(18)27-22/h8-12,14-16H,4-7,13,17H2,1-3H3,(H,26,27).

What are the key properties of N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide?

N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide has a molecular weight of 418.54 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-hexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 67158084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).