4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid

C24H26N2O4 — CID 174348461

About 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid

4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid (PubChem CID 174348461) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
• PubChem CID: 174348461
• Molecular Formula: C24H26N2O4
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.19
• IUPAC Name: 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC=C(O)CC1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H26N2O4/c1-15-12-22(30-2)20(19-9-10-25-23(15)19)14-26-11-3-4-18(27)13-21(26)16-5-7-17(8-6-16)24(28)29/h4-10,12,21,25,27H,3,11,13-14H2,1-2H3,(H,28,29)
• InChIKey: UGEUOJXFKFVIPC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 85.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid?

The IUPAC name of 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid (CID 174348461) is 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid.

What is the SMILES notation for 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid?

The canonical SMILES for 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC=C(O)CC1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid?

The InChIKey is UGEUOJXFKFVIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-15-12-22(30-2)20(19-9-10-25-23(15)19)14-26-11-3-4-18(27)13-21(26)16-5-7-17(8-6-16)24(28)29/h4-10,12,21,25,27H,3,11,13-14H2,1-2H3,(H,28,29).

What are the key properties of 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid?

4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid is sourced from PubChem (CID 174348461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).