5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid

C18H17NO4 — CID 10064026

IUPAC5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)n(C)c2cc1OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-19-14-10-17(23-11-12-6-4-3-5-7-12)16(22-2)9-13(14)8-15(19)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyTUAOKGTWHSOADI-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.46
Rot. Bonds5

About 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid

5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid (PubChem CID 10064026) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
PubChem CID10064026
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)n(C)c2cc1OCc1ccccc1
InChIInChI=1S/C18H17NO4/c1-19-14-10-17(23-11-12-6-4-3-5-7-12)16(22-2)9-13(14)8-15(19)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyTUAOKGTWHSOADI-UHFFFAOYSA-N
XLogP3.46
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid (CID 10064026) is 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid is COc1cc2cc(C(=O)O)n(C)c2cc1OCc1ccccc1.
What is the InChIKey of 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is TUAOKGTWHSOADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19-14-10-17(23-11-12-6-4-3-5-7-12)16(22-2)9-13(14)8-15(19)18(20)21/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid?
5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-6-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 10064026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).