2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid

C31H34ClN3O3 — CID 19922895

About 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 19922895) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid
• PubChem CID: 19922895
• Molecular Formula: C31H34ClN3O3
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid
• SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2CCN1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C31H34ClN3O3/c1-22-28(20-31(36)37)29-19-26(38-2)11-12-30(29)35(22)18-17-33-13-15-34(16-14-33)21-24-5-3-4-6-27(24)23-7-9-25(32)10-8-23/h3-12,19H,13-18,20-21H2,1-2H3,(H,36,37)
• InChIKey: BXQAYJGMBSXWPO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid?

The IUPAC name of 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 19922895) is 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2CCN1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1.

What is the InChIKey of 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid?

The InChIKey is BXQAYJGMBSXWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-22-28(20-31(36)37)29-19-26(38-2)11-12-30(29)35(22)18-17-33-13-15-34(16-14-33)21-24-5-3-4-6-27(24)23-7-9-25(32)10-8-23/h3-12,19H,13-18,20-21H2,1-2H3,(H,36,37).

What are the key properties of 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid?

2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 532.08 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 19922895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).