5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid

C34H39ClN4O3 — CID 170584376

About 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid

5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid (PubChem CID 170584376) has the molecular formula C34H39ClN4O3 and a molecular weight of 587.16 g/mol. Its IUPAC name is 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid.

Molecular Properties

• Compound Name: 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid
• PubChem CID: 170584376
• Molecular Formula: C34H39ClN4O3
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.27
• IUPAC Name: 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid
• SMILES: Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1Oc1cnc2[nH]ccc2c1.O=CO
• InChI: InChI=1S/C33H37ClN4O.CH2O2/c1-23-4-9-28(19-31(23)39-29-18-25-11-13-35-32(25)36-21-29)38-16-14-37(15-17-38)22-26-20-33(2,3)12-10-30(26)24-5-7-27(34)8-6-24;2-1-3/h4-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-3H3,(H,35,36);1H,(H,2,3)
• InChIKey: MDKKWWWEOZBCTO-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
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 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid?

The IUPAC name of 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid (CID 170584376) is 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid.

What is the SMILES notation for 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid?

The canonical SMILES for 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid is Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1Oc1cnc2[nH]ccc2c1.O=CO.

What is the InChIKey of 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid?

The InChIKey is MDKKWWWEOZBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O.CH2O2/c1-23-4-9-28(19-31(23)39-29-18-25-11-13-35-32(25)36-21-29)38-16-14-37(15-17-38)22-26-20-33(2,3)12-10-30(26)24-5-7-27(34)8-6-24;2-1-3/h4-9,11,13,18-19,21H,10,12,14-17,20,22H2,1-3H3,(H,35,36);1H,(H,2,3).

What are the key properties of 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid?

5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid has a molecular weight of 587.16 g/mol, XLogP of 7.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid is sourced from PubChem (CID 170584376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).