3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid

C26H25ClN2O3 — CID 90083053

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid (PubChem CID 90083053) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid
• PubChem CID: 90083053
• Molecular Formula: C26H25ClN2O3
• Molecular Weight: 448.95 g/mol
• Exact Mass: 448.16
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid
• SMILES: Cc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)[nH]c12
• InChI: InChI=1S/C26H25ClN2O3/c1-15-9-10-28-14-22(15)21-7-4-6-19-20(25(26(30)31)29-24(19)21)8-5-11-32-18-12-16(2)23(27)17(3)13-18/h4,6-7,9-10,12-14,29H,5,8,11H2,1-3H3,(H,30,31)
• InChIKey: APVMRQRJDFFSHW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.95
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid (CID 90083053) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid is Cc1ccncc1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)O)[nH]c12.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid?

The InChIKey is APVMRQRJDFFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-15-9-10-28-14-22(15)21-7-4-6-19-20(25(26(30)31)29-24(19)21)8-5-11-32-18-12-16(2)23(27)17(3)13-18/h4,6-7,9-10,12-14,29H,5,8,11H2,1-3H3,(H,30,31).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid has a molecular weight of 448.95 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90083053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).