2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid

C32H31N3O2 — CID 123872149

About 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 123872149) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 123872149
• Molecular Formula: C32H31N3O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid
• SMILES: Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNC(C)c3ccccn3)cc12
• InChI: InChI=1S/C32H31N3O2/c1-21-23(3)35(20-24-11-14-26(15-12-24)27-8-4-5-9-28(27)32(36)37)31-16-13-25(18-29(21)31)19-34-22(2)30-10-6-7-17-33-30/h4-18,22,34H,19-20H2,1-3H3,(H,36,37)
• InChIKey: JXLPZDBXLWJGNC-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 123872149) is 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNC(C)c3ccccn3)cc12.

What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is JXLPZDBXLWJGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2/c1-21-23(3)35(20-24-11-14-26(15-12-24)27-8-4-5-9-28(27)32(36)37)31-16-13-25(18-29(21)31)19-34-22(2)30-10-6-7-17-33-30/h4-18,22,34H,19-20H2,1-3H3,(H,36,37).

What are the key properties of 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 489.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123872149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).