4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid

C27H24N2O8 — CID 130275274

About 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid

4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid (PubChem CID 130275274) has the molecular formula C27H24N2O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid
• PubChem CID: 130275274
• Molecular Formula: C27H24N2O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.15
• IUPAC Name: 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1cccc2c(CCCOc3cccc([N+](=O)[O-])c3C)c(OC(=O)O)[nH]c12
• InChI: InChI=1S/C27H24N2O8/c1-15-14-17(26(30)31)11-12-18(15)19-6-3-7-20-21(25(28-24(19)20)37-27(32)33)8-5-13-36-23-10-4-9-22(16(23)2)29(34)35/h3-4,6-7,9-12,14,28H,5,8,13H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: PVQUVVXIFQPYND-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid (CID 130275274) is 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid?

The canonical SMILES for 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cccc2c(CCCOc3cccc([N+](=O)[O-])c3C)c(OC(=O)O)[nH]c12.

What is the InChIKey of 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid?

The InChIKey is PVQUVVXIFQPYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O8/c1-15-14-17(26(30)31)11-12-18(15)19-6-3-7-20-21(25(28-24(19)20)37-27(32)33)8-5-13-36-23-10-4-9-22(16(23)2)29(34)35/h3-4,6-7,9-12,14,28H,5,8,13H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid?

4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid has a molecular weight of 504.50 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-carboxyoxy-3-[3-(2-methyl-3-nitrophenoxy)propyl]-1H-indol-7-yl]-3-methylbenzoic acid is sourced from PubChem (CID 130275274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).