5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid

C31H33NO4 — CID 67316979

About 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid

5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid (PubChem CID 67316979) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid
• PubChem CID: 67316979
• Molecular Formula: C31H33NO4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.24
• IUPAC Name: 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid
• SMILES: CC(C)c1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3c2CCCC3)c2ccc(O)cc12
• InChI: InChI=1S/C31H33NO4/c1-20(2)23-11-5-6-13-25(23)29-26-19-22(33)15-16-27(26)32(30(29)31(34)35)17-8-18-36-28-14-7-10-21-9-3-4-12-24(21)28/h5-7,10-11,13-16,19-20,33H,3-4,8-9,12,17-18H2,1-2H3,(H,34,35)
• InChIKey: FNSOHASLVYJWEB-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid?

The IUPAC name of 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid (CID 67316979) is 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid?

The canonical SMILES for 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid is CC(C)c1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3c2CCCC3)c2ccc(O)cc12.

What is the InChIKey of 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid?

The InChIKey is FNSOHASLVYJWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-20(2)23-11-5-6-13-25(23)29-26-19-22(33)15-16-27(26)32(30(29)31(34)35)17-8-18-36-28-14-7-10-21-9-3-4-12-24(21)28/h5-7,10-11,13-16,19-20,33H,3-4,8-9,12,17-18H2,1-2H3,(H,34,35).

What are the key properties of 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid?

5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid has a molecular weight of 483.61 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-3-(2-propan-2-ylphenyl)-1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]indole-2-carboxylic acid is sourced from PubChem (CID 67316979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).