1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid

C₂₀H₂₀ClNO₃ — CID 71546154

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid (PubChem CID 71546154) has the molecular formula C₂₀H₂₀ClNO₃ and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid
• PubChem CID: 71546154
• Molecular Formula: C₂₀H₂₀ClNO₃
• Molecular Weight: 357.84 g/mol
• Exact Mass: 357.11
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid
• SMILES: Cc1cc(OCCCn2c(C(=O)O)cc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C20H20ClNO3/c1-13-10-16(11-14(2)19(13)21)25-9-5-8-22-17-7-4-3-6-15(17)12-18(22)20(23)24/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,24)
• InChIKey: PDMKFDARJPXMCS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid (CID 71546154) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid.

What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid?

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid is Cc1cc(OCCCn2c(C(=O)O)cc3ccccc32)cc(C)c1Cl.

What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid?

The InChIKey is PDMKFDARJPXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-13-10-16(11-14(2)19(13)21)25-9-5-8-22-17-7-4-3-6-15(17)12-18(22)20(23)24/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,24).

What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid?

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid has a molecular weight of 357.84 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid is sourced from PubChem (CID 71546154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71546154 — identifiers, structure, computed properties (public domain)

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