5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C25H22FN3O3 — CID 146350221

About 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350221) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 146350221
• Molecular Formula: C25H22FN3O3
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.16
• IUPAC Name: 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
• SMILES: COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2cc[nH]c2c1
• InChI: InChI=1S/C25H22FN3O3/c1-12(2)21-22(17-10-14(32-3)11-20-15(17)4-6-28-20)24(25(30)31)29-23(21)18-8-13(26)9-19-16(18)5-7-27-19/h4-12,27-29H,1-3H3,(H,30,31)
• InChIKey: PSHMEYBRJQNAAY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 93.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350221) is 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2cc[nH]c2c1.

What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

The InChIKey is PSHMEYBRJQNAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-12(2)21-22(17-10-14(32-3)11-20-15(17)4-6-28-20)24(25(30)31)29-23(21)18-8-13(26)9-19-16(18)5-7-27-19/h4-12,27-29H,1-3H3,(H,30,31).

What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?

5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 6.28, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).