5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid

C39H44N2O5 — CID 67315499

About 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid

5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid (PubChem CID 67315499) has the molecular formula C39H44N2O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid
• PubChem CID: 67315499
• Molecular Formula: C39H44N2O5
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.33
• IUPAC Name: 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid
• SMILES: CC(C)c1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccc(OCCCCN3CCOCC3)cc12
• InChI: InChI=1S/C39H44N2O5/c1-28(2)31-13-5-6-15-33(31)37-34-27-30(45-23-8-7-19-40-21-25-44-26-22-40)17-18-35(34)41(38(37)39(42)43)20-10-24-46-36-16-9-12-29-11-3-4-14-32(29)36/h3-6,9,11-18,27-28H,7-8,10,19-26H2,1-2H3,(H,42,43)
• InChIKey: PYBOBDDQNAXZHM-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 73.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid?

The IUPAC name of 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid (CID 67315499) is 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid.

What is the SMILES notation for 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid?

The canonical SMILES for 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid is CC(C)c1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccc(OCCCCN3CCOCC3)cc12.

What is the InChIKey of 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid?

The InChIKey is PYBOBDDQNAXZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O5/c1-28(2)31-13-5-6-15-33(31)37-34-27-30(45-23-8-7-19-40-21-25-44-26-22-40)17-18-35(34)41(38(37)39(42)43)20-10-24-46-36-16-9-12-29-11-3-4-14-32(29)36/h3-6,9,11-18,27-28H,7-8,10,19-26H2,1-2H3,(H,42,43).

What are the key properties of 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid?

5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid has a molecular weight of 620.79 g/mol, XLogP of 8.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-morpholin-4-ylbutoxy)-1-(3-naphthalen-1-yloxypropyl)-3-(2-propan-2-ylphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 67315499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).