3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C30H30F3NO4 — CID 24946918

IUPAC3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCOCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C30H30F3NO4/c1-29(2,3)21-11-9-20(10-12-21)26-24-7-5-6-8-25(24)34(27(26)28(35)36)18-19-15-22(30(31,32)33)17-23(16-19)38-14-13-37-4/h5-12,15-17H,13-14,18H2,1-4H3,(H,35,36)
InChIKeyMYANOJGBQHCASC-UHFFFAOYSA-N
MW525.57 g/mol
LogP7.40
Rot. Bonds8

About 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 24946918) has the molecular formula C30H30F3NO4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID24946918
Molecular FormulaC30H30F3NO4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCOCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C30H30F3NO4/c1-29(2,3)21-11-9-20(10-12-21)26-24-7-5-6-8-25(24)34(27(26)28(35)36)18-19-15-22(30(31,32)33)17-23(16-19)38-14-13-37-4/h5-12,15-17H,13-14,18H2,1-4H3,(H,35,36)
InChIKeyMYANOJGBQHCASC-UHFFFAOYSA-N
XLogP7.40
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 24946918) is 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is MYANOJGBQHCASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO4/c1-29(2,3)21-11-9-20(10-12-21)26-24-7-5-6-8-25(24)34(27(26)28(35)36)18-19-15-22(30(31,32)33)17-23(16-19)38-14-13-37-4/h5-12,15-17H,13-14,18H2,1-4H3,(H,35,36).
What are the key properties of 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 525.57 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 24946918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).