5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C30H37ClN4O3 — CID 168947204

About 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947204) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• PubChem CID: 168947204
• Molecular Formula: C30H37ClN4O3
• Molecular Weight: 537.10 g/mol
• Exact Mass: 536.26
• IUPAC Name: 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• SMILES: CC(CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(CCN(C)C)c2ncc(C#N)cc12
• InChI: InChI=1S/C30H37ClN4O3/c1-21(16-28(37)38)15-27(36)29-25-18-23(19-32)20-33-30(25)35(14-13-34(2)3)26(29)12-7-5-4-6-9-22-10-8-11-24(31)17-22/h8,10-11,17-18,20-21H,4-7,9,12-16H2,1-3H3,(H,37,38)
• InChIKey: QKSCKLFWHLNNBA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.10
LogP ≤ 5	6.15
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 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947204) is 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(CCN(C)C)c2ncc(C#N)cc12.

What is the InChIKey of 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The InChIKey is QKSCKLFWHLNNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c1-21(16-28(37)38)15-27(36)29-25-18-23(19-32)20-33-30(25)35(14-13-34(2)3)26(29)12-7-5-4-6-9-22-10-8-11-24(31)17-22/h8,10-11,17-18,20-21H,4-7,9,12-16H2,1-3H3,(H,37,38).

What are the key properties of 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 537.10 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).