1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid

C28H25ClFN3O3 — CID 53209069

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid

1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid (PubChem CID 53209069) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid
• PubChem CID: 53209069
• Molecular Formula: C28H25ClFN3O3
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.16
• IUPAC Name: 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid
• SMILES: COc1ccc2c(CNCCc3c[nH]c4ccccc34)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1
• InChI: InChI=1S/C28H25ClFN3O3/c1-36-20-8-9-22-23(15-31-11-10-17-14-32-25-5-3-2-4-21(17)25)27(28(34)35)33(26(22)13-20)16-18-6-7-19(30)12-24(18)29/h2-9,12-14,31-32H,10-11,15-16H2,1H3,(H,34,35)
• InChIKey: UYWHYHOXRGEEHG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 79.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid?

The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid (CID 53209069) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid.

What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid?

The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid is COc1ccc2c(CNCCc3c[nH]c4ccccc34)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1.

What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid?

The InChIKey is UYWHYHOXRGEEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c1-36-20-8-9-22-23(15-31-11-10-17-14-32-25-5-3-2-4-21(17)25)27(28(34)35)33(26(22)13-20)16-18-6-7-19(30)12-24(18)29/h2-9,12-14,31-32H,10-11,15-16H2,1H3,(H,34,35).

What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid?

1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid has a molecular weight of 505.98 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 53209069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).