4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid

C34H37NO4 — CID 56988647

About 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid

4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 56988647) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid
• PubChem CID: 56988647
• Molecular Formula: C34H37NO4
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.27
• IUPAC Name: 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(C(=O)c2ccc(OCCCCCc3ccc4c(c3)CCCC4)cc2)c2ccccc21
• InChI: InChI=1S/C34H37NO4/c36-33(37)14-8-21-35-24-31(30-12-5-6-13-32(30)35)34(38)27-17-19-29(20-18-27)39-22-7-1-2-9-25-15-16-26-10-3-4-11-28(26)23-25/h5-6,12-13,15-20,23-24H,1-4,7-11,14,21-22H2,(H,36,37)
• InChIKey: XUAYIRNBMOVIHV-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
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 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid (CID 56988647) is 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid is O=C(O)CCCn1cc(C(=O)c2ccc(OCCCCCc3ccc4c(c3)CCCC4)cc2)c2ccccc21.

What is the InChIKey of 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid?

The InChIKey is XUAYIRNBMOVIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4/c36-33(37)14-8-21-35-24-31(30-12-5-6-13-32(30)35)34(38)27-17-19-29(20-18-27)39-22-7-1-2-9-25-15-16-26-10-3-4-11-28(26)23-25/h5-6,12-13,15-20,23-24H,1-4,7-11,14,21-22H2,(H,36,37).

What are the key properties of 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid?

4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 523.67 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 56988647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).