3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid

C27H23F3N2O3 — CID 44539081

IUPAC3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3ccccc3)cn(CCCCNC(=O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)21-11-8-19(9-12-21)25(33)31-14-4-5-15-32-17-23(18-6-2-1-3-7-18)22-13-10-20(26(34)35)16-24(22)32/h1-3,6-13,16-17H,4-5,14-15H2,(H,31,33)(H,34,35)
InChIKeyWPIJYSMYLCTSES-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.24
Rot. Bonds8

About 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid

3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid (PubChem CID 44539081) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid
PubChem CID44539081
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(-c3ccccc3)cn(CCCCNC(=O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)21-11-8-19(9-12-21)25(33)31-14-4-5-15-32-17-23(18-6-2-1-3-7-18)22-13-10-20(26(34)35)16-24(22)32/h1-3,6-13,16-17H,4-5,14-15H2,(H,31,33)(H,34,35)
InChIKeyWPIJYSMYLCTSES-UHFFFAOYSA-N
XLogP6.24
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid?
The IUPAC name of 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid (CID 44539081) is 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid?
The canonical SMILES for 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(-c3ccccc3)cn(CCCCNC(=O)c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid?
The InChIKey is WPIJYSMYLCTSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c28-27(29,30)21-11-8-19(9-12-21)25(33)31-14-4-5-15-32-17-23(18-6-2-1-3-7-18)22-13-10-20(26(34)35)16-24(22)32/h1-3,6-13,16-17H,4-5,14-15H2,(H,31,33)(H,34,35).
What are the key properties of 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid?
3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid has a molecular weight of 480.49 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid is sourced from PubChem (CID 44539081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).