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

C26H32N2O4 — CID 174345665

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

4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid (PubChem CID 174345665) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
• PubChem CID: 174345665
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: 4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCOCCCCCC1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H32N2O4/c1-18-16-24(31-2)22(21-11-12-27-25(18)21)17-28-13-15-32-14-5-3-4-6-23(28)19-7-9-20(10-8-19)26(29)30/h7-12,16,23,27H,3-6,13-15,17H2,1-2H3,(H,29,30)
• InChIKey: QPDVBLDQJAIXGG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid (CID 174345665) is 4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid.

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

The canonical SMILES for 4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCOCCCCCC1c1ccc(C(=O)O)cc1.

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

The InChIKey is QPDVBLDQJAIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18-16-24(31-2)22(21-11-12-27-25(18)21)17-28-13-15-32-14-5-3-4-6-23(28)19-7-9-20(10-8-19)26(29)30/h7-12,16,23,27H,3-6,13-15,17H2,1-2H3,(H,29,30).

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

4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid has a molecular weight of 436.55 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid is sourced from PubChem (CID 174345665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).