3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid

C26H25NO4 — CID 68936192

IUPAC3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc(O)c3C)c(C(=O)O)[nH]c12
InChIInChI=1S/C26H25NO4/c1-16-8-3-4-9-18(16)19-10-5-11-20-21(25(26(29)30)27-24(19)20)12-7-15-31-23-14-6-13-22(28)17(23)2/h3-6,8-11,13-14,27-28H,7,12,15H2,1-2H3,(H,29,30)
InChIKeyQNURLOBGZHJCBX-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.87
Rot. Bonds7

About 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid

3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid (PubChem CID 68936192) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
PubChem CID68936192
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc(O)c3C)c(C(=O)O)[nH]c12
InChIInChI=1S/C26H25NO4/c1-16-8-3-4-9-18(16)19-10-5-11-20-21(25(26(29)30)27-24(19)20)12-7-15-31-23-14-6-13-22(28)17(23)2/h3-6,8-11,13-14,27-28H,7,12,15H2,1-2H3,(H,29,30)
InChIKeyQNURLOBGZHJCBX-UHFFFAOYSA-N
XLogP5.87
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid (CID 68936192) is 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid is Cc1ccccc1-c1cccc2c(CCCOc3cccc(O)c3C)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is QNURLOBGZHJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-16-8-3-4-9-18(16)19-10-5-11-20-21(25(26(29)30)27-24(19)20)12-7-15-31-23-14-6-13-22(28)17(23)2/h3-6,8-11,13-14,27-28H,7,12,15H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68936192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).