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

C21H23NO2 — CID 127051188

IUPAC1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C21H23NO2/c1-14-5-8-16-12-19(20(23)24)22(18(16)11-14)13-15-6-9-17(10-7-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,23,24)
InChIKeyWKGHKPMWSPQDRA-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.99
Rot. Bonds3

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

1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid (PubChem CID 127051188) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid
PubChem CID127051188
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1
InChIInChI=1S/C21H23NO2/c1-14-5-8-16-12-19(20(23)24)22(18(16)11-14)13-15-6-9-17(10-7-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,23,24)
InChIKeyWKGHKPMWSPQDRA-UHFFFAOYSA-N
XLogP4.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid (CID 127051188) is 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid is Cc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid?
The InChIKey is WKGHKPMWSPQDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-5-8-16-12-19(20(23)24)22(18(16)11-14)13-15-6-9-17(10-7-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,23,24).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid?
1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 127051188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).