1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid

C27H23F3N2O3 — CID 25256895

IUPAC1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(CCCCNC(=O)c1ccc(C(F)(F)F)cc1)cn2-c1ccccc1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)21-12-9-18(10-13-21)25(33)31-15-5-4-6-20-17-32(22-7-2-1-3-8-22)24-14-11-19(26(34)35)16-23(20)24/h1-3,7-14,16-17H,4-6,15H2,(H,31,33)(H,34,35)
InChIKeyVOXWTNWQVKJVRO-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.10
Rot. Bonds8

About 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid

1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid (PubChem CID 25256895) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid
PubChem CID25256895
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c(CCCCNC(=O)c1ccc(C(F)(F)F)cc1)cn2-c1ccccc1
InChIInChI=1S/C27H23F3N2O3/c28-27(29,30)21-12-9-18(10-13-21)25(33)31-15-5-4-6-20-17-32(22-7-2-1-3-8-22)24-14-11-19(26(34)35)16-23(20)24/h1-3,7-14,16-17H,4-6,15H2,(H,31,33)(H,34,35)
InChIKeyVOXWTNWQVKJVRO-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
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 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid?
The IUPAC name of 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid (CID 25256895) is 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid?
The canonical SMILES for 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(c1)c(CCCCNC(=O)c1ccc(C(F)(F)F)cc1)cn2-c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid?
The InChIKey is VOXWTNWQVKJVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c28-27(29,30)21-12-9-18(10-13-21)25(33)31-15-5-4-6-20-17-32(22-7-2-1-3-8-22)24-14-11-19(26(34)35)16-23(20)24/h1-3,7-14,16-17H,4-6,15H2,(H,31,33)(H,34,35).
What are the key properties of 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid?
1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid has a molecular weight of 480.49 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-5-carboxylic acid is sourced from PubChem (CID 25256895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).