5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C27H32Cl2N2O6 — CID 168947576

About 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947576) has the molecular formula C27H32Cl2N2O6 and a molecular weight of 551.47 g/mol. Its IUPAC name is 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• PubChem CID: 168947576
• Molecular Formula: C27H32Cl2N2O6
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.16
• IUPAC Name: 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• SMILES: CC(CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(Cl)c2)n(CC(O)CO)c2ncc(Cl)cc12
• InChI: InChI=1S/C27H32Cl2N2O6/c1-17(10-25(35)36)9-24(34)26-22-12-20(29)13-30-27(22)31(14-21(33)15-32)23(26)7-2-3-8-37-16-18-5-4-6-19(28)11-18/h4-6,11-13,17,21,32-33H,2-3,7-10,14-16H2,1H3,(H,35,36)
• InChIKey: LMADLWHXZRSEPH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 121.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947576) is 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(Cl)c2)n(CC(O)CO)c2ncc(Cl)cc12.

What is the InChIKey of 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The InChIKey is LMADLWHXZRSEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O6/c1-17(10-25(35)36)9-24(34)26-22-12-20(29)13-30-27(22)31(14-21(33)15-32)23(26)7-2-3-8-37-16-18-5-4-6-19(28)11-18/h4-6,11-13,17,21,32-33H,2-3,7-10,14-16H2,1H3,(H,35,36).

What are the key properties of 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 551.47 g/mol, XLogP of 4.92, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).