methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

C31H32N2O3 — CID 129128707

About methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 129128707) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
• PubChem CID: 129128707
• Molecular Formula: C31H32N2O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.24
• IUPAC Name: methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cn2ccc3c(C4CCC(Cc5ccc(CC=O)cc5)CC4)ccnc32)cc1
• InChI: InChI=1S/C31H32N2O3/c1-36-31(35)27-12-8-25(9-13-27)21-33-18-15-29-28(14-17-32-30(29)33)26-10-6-24(7-11-26)20-23-4-2-22(3-5-23)16-19-34/h2-5,8-9,12-15,17-19,24,26H,6-7,10-11,16,20-21H2,1H3
• InChIKey: HVDGAGFZFAVVOP-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 129128707) is methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3c(C4CCC(Cc5ccc(CC=O)cc5)CC4)ccnc32)cc1.

What is the InChIKey of methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?

The InChIKey is HVDGAGFZFAVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-36-31(35)27-12-8-25(9-13-27)21-33-18-15-29-28(14-17-32-30(29)33)26-10-6-24(7-11-26)20-23-4-2-22(3-5-23)16-19-34/h2-5,8-9,12-15,17-19,24,26H,6-7,10-11,16,20-21H2,1H3.

What are the key properties of methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?

methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 480.61 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 129128707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).