4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid

C15H15F3N2O3 — CID 119171048

IUPAC4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid
SMILESCn1c(C(=O)NCCCC(=O)O)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H15F3N2O3/c1-20-11-5-4-10(15(16,17)18)7-9(11)8-12(20)14(23)19-6-2-3-13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,19,23)(H,21,22)
InChIKeyVTQPDFVUSJIOCR-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.79
Rot. Bonds5

About 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid

4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid (PubChem CID 119171048) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid
PubChem CID119171048
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid
SMILESCn1c(C(=O)NCCCC(=O)O)cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H15F3N2O3/c1-20-11-5-4-10(15(16,17)18)7-9(11)8-12(20)14(23)19-6-2-3-13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,19,23)(H,21,22)
InChIKeyVTQPDFVUSJIOCR-UHFFFAOYSA-N
XLogP2.79
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.79
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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Related Compounds

N-[3-(2-hydroxyethoxy)propyl]-1-methyl-5-(trifluoromethyl)indole-2-carboxamide
CID 110024013
1-methyl-N-[2-[(R)-methylsulfinyl]ethyl]-5-(trifluoromethyl)indole-2-carboxamide
CID 96562519
3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207682
N-butyl-1,5-dimethylindole-2-carboxamide
CID 7329072
N-(3-aminopropyl)-5-hydroxy-1-methylindole-2-carboxamide
CID 110833519
2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117121468
3-[(1-methylindole-2-carbonyl)amino]propyl benzoate
CID 167310083
N-[3-(dimethylamino)propyl]-1-methylindole-2-carboxamide
CID 110468895
1-methyl-N-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 167762153
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
7-[(1,5-dimethylpyrrole-2-carbonyl)amino]heptanoic acid
CID 28791167

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid (CID 119171048) is 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid is Cn1c(C(=O)NCCCC(=O)O)cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid?
The InChIKey is VTQPDFVUSJIOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-20-11-5-4-10(15(16,17)18)7-9(11)8-12(20)14(23)19-6-2-3-13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid?
4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid has a molecular weight of 328.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119171048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).