1-methyl-5-phenoxyindole-2-carboxylic acid

C16H13NO3 — CID 4983876

IUPAC1-methyl-5-phenoxyindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C16H13NO3/c1-17-14-8-7-13(20-12-5-3-2-4-6-12)9-11(14)10-15(17)16(18)19/h2-10H,1H3,(H,18,19)
InChIKeyZLNJZFDUDORQFS-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.67
Rot. Bonds3

About 1-methyl-5-phenoxyindole-2-carboxylic acid

1-methyl-5-phenoxyindole-2-carboxylic acid (PubChem CID 4983876) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-methyl-5-phenoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-phenoxyindole-2-carboxylic acid
PubChem CID4983876
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name1-methyl-5-phenoxyindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C16H13NO3/c1-17-14-8-7-13(20-12-5-3-2-4-6-12)9-11(14)10-15(17)16(18)19/h2-10H,1H3,(H,18,19)
InChIKeyZLNJZFDUDORQFS-UHFFFAOYSA-N
XLogP3.67
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenoxyindole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-phenoxyindole-2-carboxylic acid (CID 4983876) is 1-methyl-5-phenoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-phenoxyindole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-phenoxyindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(Oc3ccccc3)ccc21.
What is the InChIKey of 1-methyl-5-phenoxyindole-2-carboxylic acid?
The InChIKey is ZLNJZFDUDORQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-17-14-8-7-13(20-12-5-3-2-4-6-12)9-11(14)10-15(17)16(18)19/h2-10H,1H3,(H,18,19).
What are the key properties of 1-methyl-5-phenoxyindole-2-carboxylic acid?
1-methyl-5-phenoxyindole-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenoxyindole-2-carboxylic acid is sourced from PubChem (CID 4983876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).