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

C25H21NO5 — CID 46868200

IUPAC1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(OCC(=O)Cn3ccc4cc(C(=O)O)ccc43)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-30-22-7-2-17(3-8-22)18-4-9-23(10-5-18)31-16-21(27)15-26-13-12-19-14-20(25(28)29)6-11-24(19)26/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyZVDGDOXHAHGFFW-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.66
Rot. Bonds8

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

1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid (PubChem CID 46868200) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
PubChem CID46868200
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(OCC(=O)Cn3ccc4cc(C(=O)O)ccc43)cc2)cc1
InChIInChI=1S/C25H21NO5/c1-30-22-7-2-17(3-8-22)18-4-9-23(10-5-18)31-16-21(27)15-26-13-12-19-14-20(25(28)29)6-11-24(19)26/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyZVDGDOXHAHGFFW-UHFFFAOYSA-N
XLogP4.66
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid (CID 46868200) is 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid is COc1ccc(-c2ccc(OCC(=O)Cn3ccc4cc(C(=O)O)ccc43)cc2)cc1.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
The InChIKey is ZVDGDOXHAHGFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-30-22-7-2-17(3-8-22)18-4-9-23(10-5-18)31-16-21(27)15-26-13-12-19-14-20(25(28)29)6-11-24(19)26/h2-14H,15-16H2,1H3,(H,28,29).
What are the key properties of 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid?
1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid is sourced from PubChem (CID 46868200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).