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

C25H30N2O3 — CID 90466446

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

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid (PubChem CID 90466446) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
• PubChem CID: 90466446
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC(C)(C)CC1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H30N2O3/c1-16-13-22(30-4)20(19-9-11-26-23(16)19)15-27-12-10-25(2,3)14-21(27)17-5-7-18(8-6-17)24(28)29/h5-9,11,13,21,26H,10,12,14-15H2,1-4H3,(H,28,29)
• InChIKey: BJJYQBOFWNDASV-UHFFFAOYSA-N
• XLogP: 5.55
• 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	406.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid (CID 90466446) is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid.

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

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

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

The InChIKey is BJJYQBOFWNDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-16-13-22(30-4)20(19-9-11-26-23(16)19)15-27-12-10-25(2,3)14-21(27)17-5-7-18(8-6-17)24(28)29/h5-9,11,13,21,26H,10,12,14-15H2,1-4H3,(H,28,29).

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

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid is sourced from PubChem (CID 90466446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).