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

C24H27FN2O3 — CID 166158504

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

4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid (PubChem CID 166158504) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
• PubChem CID: 166158504
• Molecular Formula: C24H27FN2O3
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.20
• IUPAC Name: 4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC(C)(F)CC1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H27FN2O3/c1-15-12-21(30-3)19(18-8-10-26-22(15)18)14-27-11-9-24(2,25)13-20(27)16-4-6-17(7-5-16)23(28)29/h4-8,10,12,20,26H,9,11,13-14H2,1-3H3,(H,28,29)
• InChIKey: MESFPNODPUZOSH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid (CID 166158504) is 4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid.

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

The canonical SMILES for 4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(C)(F)CC1c1ccc(C(=O)O)cc1.

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

The InChIKey is MESFPNODPUZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-15-12-21(30-3)19(18-8-10-26-22(15)18)14-27-11-9-24(2,25)13-20(27)16-4-6-17(7-5-16)23(28)29/h4-8,10,12,20,26H,9,11,13-14H2,1-3H3,(H,28,29).

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

4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid has a molecular weight of 410.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).