7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid

C30H27NO6 — CID 68943547

About 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid

7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid (PubChem CID 68943547) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid
• PubChem CID: 68943547
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4c3CCCC4=O)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C30H27NO6/c1-17-16-18(29(33)34)13-14-19(17)22-8-2-9-23-24(28(30(35)36)31-27(22)23)10-5-15-37-26-12-4-6-20-21(26)7-3-11-25(20)32/h2,4,6,8-9,12-14,16,31H,3,5,7,10-11,15H2,1H3,(H,33,34)(H,35,36)
• InChIKey: VLPXWSDFLQWGME-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 116.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid (CID 68943547) is 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid is Cc1cc(C(=O)O)ccc1-c1cccc2c(CCCOc3cccc4c3CCCC4=O)c(C(=O)O)[nH]c12.

What is the InChIKey of 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid?

The InChIKey is VLPXWSDFLQWGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c1-17-16-18(29(33)34)13-14-19(17)22-8-2-9-23-24(28(30(35)36)31-27(22)23)10-5-15-37-26-12-4-6-20-21(26)7-3-11-25(20)32/h2,4,6,8-9,12-14,16,31H,3,5,7,10-11,15H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid?

7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-carboxy-2-methylphenyl)-3-[3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68943547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).