1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid

C17H15NO3 — CID 5019869

IUPAC1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
SMILESCc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1
InChIInChI=1S/C17H15NO3/c1-11-4-3-5-13(8-11)21-14-6-7-15-12(9-14)10-16(17(19)20)18(15)2/h3-10H,1-2H3,(H,19,20)
InChIKeyWCAKBCHMIDGUPV-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.98
Rot. Bonds3

About 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid

1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid (PubChem CID 5019869) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
PubChem CID5019869
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
SMILESCc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1
InChIInChI=1S/C17H15NO3/c1-11-4-3-5-13(8-11)21-14-6-7-15-12(9-14)10-16(17(19)20)18(15)2/h3-10H,1-2H3,(H,19,20)
InChIKeyWCAKBCHMIDGUPV-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid (CID 5019869) is 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid is Cc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1.
What is the InChIKey of 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid?
The InChIKey is WCAKBCHMIDGUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-4-3-5-13(8-11)21-14-6-7-15-12(9-14)10-16(17(19)20)18(15)2/h3-10H,1-2H3,(H,19,20).
What are the key properties of 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid?
1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methylphenoxy)indole-2-carboxylic acid is sourced from PubChem (CID 5019869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).