1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid

C25H21NO4 — CID 46868198

IUPAC1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(OCC(=O)Cn3ccc4cc(C(=O)O)ccc43)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-17-2-4-18(5-3-17)19-6-9-23(10-7-19)30-16-22(27)15-26-13-12-20-14-21(25(28)29)8-11-24(20)26/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeySTRWOTQNXFTSEE-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.96
Rot. Bonds7

About 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid

1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 46868198) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
PubChem CID46868198
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
SMILESCc1ccc(-c2ccc(OCC(=O)Cn3ccc4cc(C(=O)O)ccc43)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-17-2-4-18(5-3-17)19-6-9-23(10-7-19)30-16-22(27)15-26-13-12-20-14-21(25(28)29)8-11-24(20)26/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeySTRWOTQNXFTSEE-UHFFFAOYSA-N
XLogP4.96
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid (CID 46868198) is 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid is Cc1ccc(-c2ccc(OCC(=O)Cn3ccc4cc(C(=O)O)ccc43)cc2)cc1.
What is the InChIKey of 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is STRWOTQNXFTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-17-2-4-18(5-3-17)19-6-9-23(10-7-19)30-16-22(27)15-26-13-12-20-14-21(25(28)29)8-11-24(20)26/h2-14H,15-16H2,1H3,(H,28,29).
What are the key properties of 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 46868198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).