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

C27H30ClN3O5 — CID 176742164

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

5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 176742164) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• PubChem CID: 176742164
• Molecular Formula: C27H30ClN3O5
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
• SMILES: [C-]#[N+]c1cnc2c(c1)c(C(=O)CC(C)CC(=O)O)c(CCCCOCc1cccc(Cl)c1)n2CCO
• InChI: InChI=1S/C27H30ClN3O5/c1-18(13-25(34)35)12-24(33)26-22-15-21(29-2)16-30-27(22)31(9-10-32)23(26)8-3-4-11-36-17-19-6-5-7-20(28)14-19/h5-7,14-16,18,32H,3-4,8-13,17H2,1H3,(H,34,35)
• InChIKey: CEUJPLLJABFQGD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 106.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 176742164) is 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

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

The canonical SMILES for 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is [C-]#[N+]c1cnc2c(c1)c(C(=O)CC(C)CC(=O)O)c(CCCCOCc1cccc(Cl)c1)n2CCO.

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

The InChIKey is CEUJPLLJABFQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-18(13-25(34)35)12-24(33)26-22-15-21(29-2)16-30-27(22)31(9-10-32)23(26)8-3-4-11-36-17-19-6-5-7-20(28)14-19/h5-7,14-16,18,32H,3-4,8-13,17H2,1H3,(H,34,35).

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

5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 512.01 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 176742164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).