2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C24H26F2N2O3 — CID 176842182

About 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 176842182) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• PubChem CID: 176842182
• Molecular Formula: C24H26F2N2O3
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.19
• IUPAC Name: 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)c(C(F)F)c1
• InChI: InChI=1S/C24H26F2N2O3/c1-14-11-21(31-2)19(16-8-9-27-22(14)16)13-28-10-4-3-5-20(28)15-6-7-17(24(29)30)18(12-15)23(25)26/h6-9,11-12,20,23,27H,3-5,10,13H2,1-2H3,(H,29,30)
• InChIKey: ZJCIXLUFFYERQE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The IUPAC name of 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 176842182) is 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

What is the SMILES notation for 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The canonical SMILES for 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)c(C(F)F)c1.

What is the InChIKey of 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The InChIKey is ZJCIXLUFFYERQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-14-11-21(31-2)19(16-8-9-27-22(14)16)13-28-10-4-3-5-20(28)15-6-7-17(24(29)30)18(12-15)23(25)26/h6-9,11-12,20,23,27H,3-5,10,13H2,1-2H3,(H,29,30).

What are the key properties of 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 428.48 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 176842182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).