3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

C22H22F3NO3 — CID 67710157

IUPAC3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESCCCCCc1c(C(=O)O)n(Cc2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C22H22F3NO3/c1-2-3-4-8-18-17-7-5-6-9-19(17)26(20(18)21(27)28)14-15-10-12-16(13-11-15)29-22(23,24)25/h5-7,9-13H,2-4,8,14H2,1H3,(H,27,28)
InChIKeyPUKCFQYLKWGXKR-UHFFFAOYSA-N
MW405.42 g/mol
LogP6.02
Rot. Bonds8

About 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 67710157) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
PubChem CID67710157
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESCCCCCc1c(C(=O)O)n(Cc2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C22H22F3NO3/c1-2-3-4-8-18-17-7-5-6-9-19(17)26(20(18)21(27)28)14-15-10-12-16(13-11-15)29-22(23,24)25/h5-7,9-13H,2-4,8,14H2,1H3,(H,27,28)
InChIKeyPUKCFQYLKWGXKR-UHFFFAOYSA-N
XLogP6.02
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (CID 67710157) is 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is CCCCCc1c(C(=O)O)n(Cc2ccc(OC(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is PUKCFQYLKWGXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-2-3-4-8-18-17-7-5-6-9-19(17)26(20(18)21(27)28)14-15-10-12-16(13-11-15)29-22(23,24)25/h5-7,9-13H,2-4,8,14H2,1H3,(H,27,28).
What are the key properties of 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 405.42 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 67710157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).