4-methoxy-3-(1-methylindol-5-yl)benzoic acid

C17H15NO3 — CID 82039901

IUPAC4-methoxy-3-(1-methylindol-5-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C17H15NO3/c1-18-8-7-12-9-11(3-5-15(12)18)14-10-13(17(19)20)4-6-16(14)21-2/h3-10H,1-2H3,(H,19,20)
InChIKeyXMYPXUAYXCZCAF-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.55
Rot. Bonds3

About 4-methoxy-3-(1-methylindol-5-yl)benzoic acid

4-methoxy-3-(1-methylindol-5-yl)benzoic acid (PubChem CID 82039901) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-methoxy-3-(1-methylindol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(1-methylindol-5-yl)benzoic acid
PubChem CID82039901
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-methoxy-3-(1-methylindol-5-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C17H15NO3/c1-18-8-7-12-9-11(3-5-15(12)18)14-10-13(17(19)20)4-6-16(14)21-2/h3-10H,1-2H3,(H,19,20)
InChIKeyXMYPXUAYXCZCAF-UHFFFAOYSA-N
XLogP3.55
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(1-methylindol-5-yl)benzoic acid?
The IUPAC name of 4-methoxy-3-(1-methylindol-5-yl)benzoic acid (CID 82039901) is 4-methoxy-3-(1-methylindol-5-yl)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(1-methylindol-5-yl)benzoic acid?
The canonical SMILES for 4-methoxy-3-(1-methylindol-5-yl)benzoic acid is COc1ccc(C(=O)O)cc1-c1ccc2c(ccn2C)c1.
What is the InChIKey of 4-methoxy-3-(1-methylindol-5-yl)benzoic acid?
The InChIKey is XMYPXUAYXCZCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-18-8-7-12-9-11(3-5-15(12)18)14-10-13(17(19)20)4-6-16(14)21-2/h3-10H,1-2H3,(H,19,20).
What are the key properties of 4-methoxy-3-(1-methylindol-5-yl)benzoic acid?
4-methoxy-3-(1-methylindol-5-yl)benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(1-methylindol-5-yl)benzoic acid is sourced from PubChem (CID 82039901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).