1-methyl-5-phenylmethoxyindole-2-carboxylic acid

C17H15NO3 — CID 4777878

IUPAC1-methyl-5-phenylmethoxyindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C17H15NO3/c1-18-15-8-7-14(9-13(15)10-16(18)17(19)20)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyUPJCRKMBZZSXEY-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.46
Rot. Bonds4

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

1-methyl-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 4777878) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-methyl-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-phenylmethoxyindole-2-carboxylic acid
PubChem CID4777878
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-methyl-5-phenylmethoxyindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C17H15NO3/c1-18-15-8-7-14(9-13(15)10-16(18)17(19)20)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyUPJCRKMBZZSXEY-UHFFFAOYSA-N
XLogP3.46
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1-methyl-5-phenylmethoxyindole-2-carboxylic acid (CID 4777878) is 1-methyl-5-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-5-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1-methyl-5-phenylmethoxyindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 1-methyl-5-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is UPJCRKMBZZSXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-18-15-8-7-14(9-13(15)10-16(18)17(19)20)21-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 1-methyl-5-phenylmethoxyindole-2-carboxylic acid?
1-methyl-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 4777878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).