XYIJQMZUCQCNMO-UHFFFAOYSA-N

C₂₁H₂₂ClNO₃ — CID 71545826

About XYIJQMZUCQCNMO-UHFFFAOYSA-N

XYIJQMZUCQCNMO-UHFFFAOYSA-N (PubChem CID 71545826) has the molecular formula C₂₁H₂₂ClNO₃ and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: XYIJQMZUCQCNMO-UHFFFAOYSA-N
• PubChem CID: 71545826
• Molecular Formula: C₂₁H₂₂ClNO₃
• Molecular Weight: 371.86 g/mol
• Exact Mass: 371.13
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C21H22ClNO3/c1-13-11-15(12-14(2)19(13)22)26-10-6-8-17-16-7-4-5-9-18(16)23(3)20(17)21(24)25/h4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,24,25)
• InChIKey: XYIJQMZUCQCNMO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.86
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 XYIJQMZUCQCNMO-UHFFFAOYSA-N?

The IUPAC name of XYIJQMZUCQCNMO-UHFFFAOYSA-N (CID 71545826) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for XYIJQMZUCQCNMO-UHFFFAOYSA-N?

The canonical SMILES for XYIJQMZUCQCNMO-UHFFFAOYSA-N is Cc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl.

What is the InChIKey of XYIJQMZUCQCNMO-UHFFFAOYSA-N?

The InChIKey is XYIJQMZUCQCNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-13-11-15(12-14(2)19(13)22)26-10-6-8-17-16-7-4-5-9-18(16)23(3)20(17)21(24)25/h4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,24,25).

What are the key properties of XYIJQMZUCQCNMO-UHFFFAOYSA-N?

XYIJQMZUCQCNMO-UHFFFAOYSA-N has a molecular weight of 371.86 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for XYIJQMZUCQCNMO-UHFFFAOYSA-N is sourced from PubChem (CID 71545826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71545826 — identifiers, structure, computed properties (public domain)

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