5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C27H30ClN3O4 — CID 168947583

About 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947583) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• PubChem CID: 168947583
• Molecular Formula: C27H30ClN3O4
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.19
• IUPAC Name: 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• SMILES: CC(CC(=O)O)CC(=O)c1c(CCCCCC(O)c2cccc(C#N)c2)n(C)c2ncc(Cl)cc12
• InChI: InChI=1S/C27H30ClN3O4/c1-17(12-25(34)35)11-24(33)26-21-14-20(28)16-30-27(21)31(2)22(26)9-4-3-5-10-23(32)19-8-6-7-18(13-19)15-29/h6-8,13-14,16-17,23,32H,3-5,9-12H2,1-2H3,(H,34,35)
• InChIKey: LVCGHOXIFYVWRN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
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-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947583) is 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCCC(O)c2cccc(C#N)c2)n(C)c2ncc(Cl)cc12.

What is the InChIKey of 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The InChIKey is LVCGHOXIFYVWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-17(12-25(34)35)11-24(33)26-21-14-20(28)16-30-27(21)31(2)22(26)9-4-3-5-10-23(32)19-8-6-7-18(13-19)15-29/h6-8,13-14,16-17,23,32H,3-5,9-12H2,1-2H3,(H,34,35).

What are the key properties of 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 496.01 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).