3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid

C29H27IN2O3 — CID 118413382

About 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid

3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid (PubChem CID 118413382) has the molecular formula C29H27IN2O3 and a molecular weight of 578.45 g/mol. Its IUPAC name is 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid
• PubChem CID: 118413382
• Molecular Formula: C29H27IN2O3
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.11
• IUPAC Name: 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid
• SMILES: Cc1ccccc1-c1cccc2c(CCCOc3cccc4c3ccn4CI)c(C(=O)O)n(C)c12
• InChI: InChI=1S/C29H27IN2O3/c1-19-8-3-4-9-20(19)21-10-5-11-22-23(28(29(33)34)31(2)27(21)22)12-7-17-35-26-14-6-13-25-24(26)15-16-32(25)18-30/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3,(H,33,34)
• InChIKey: MMIPBQSUTKQFIJ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 56.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid?

The IUPAC name of 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid (CID 118413382) is 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid.

What is the SMILES notation for 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid?

The canonical SMILES for 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid is Cc1ccccc1-c1cccc2c(CCCOc3cccc4c3ccn4CI)c(C(=O)O)n(C)c12.

What is the InChIKey of 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid?

The InChIKey is MMIPBQSUTKQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27IN2O3/c1-19-8-3-4-9-20(19)21-10-5-11-22-23(28(29(33)34)31(2)27(21)22)12-7-17-35-26-14-6-13-25-24(26)15-16-32(25)18-30/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3,(H,33,34).

What are the key properties of 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid?

3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid has a molecular weight of 578.45 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(iodomethyl)indol-4-yl]oxypropyl]-1-methyl-7-(2-methylphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 118413382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).