1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid

C21H23NO3 — CID 127051189

IUPAC1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C21H23NO3/c1-21(2,3)16-8-5-14(6-9-16)13-22-18-12-17(25-4)10-7-15(18)11-19(22)20(23)24/h5-12H,13H2,1-4H3,(H,23,24)
InChIKeyPLNLXMGWEROAFL-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.69
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid

1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid (PubChem CID 127051189) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid
PubChem CID127051189
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C21H23NO3/c1-21(2,3)16-8-5-14(6-9-16)13-22-18-12-17(25-4)10-7-15(18)11-19(22)20(23)24/h5-12H,13H2,1-4H3,(H,23,24)
InChIKeyPLNLXMGWEROAFL-UHFFFAOYSA-N
XLogP4.69
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid (CID 127051189) is 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid is COc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The InChIKey is PLNLXMGWEROAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2,3)16-8-5-14(6-9-16)13-22-18-12-17(25-4)10-7-15(18)11-19(22)20(23)24/h5-12H,13H2,1-4H3,(H,23,24).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid?
1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 127051189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).