5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid

C13H11F3N2O3 — CID 82214142

IUPAC5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CNC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C13H11F3N2O3/c1-6-2-3-9-7(4-6)8(10(18-9)11(19)20)5-17-12(21)13(14,15)16/h2-4,18H,5H2,1H3,(H,17,21)(H,19,20)
InChIKeyRJBCZJOWTZSNCT-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.35
Rot. Bonds3

About 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid

5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid (PubChem CID 82214142) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
PubChem CID82214142
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CNC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C13H11F3N2O3/c1-6-2-3-9-7(4-6)8(10(18-9)11(19)20)5-17-12(21)13(14,15)16/h2-4,18H,5H2,1H3,(H,17,21)(H,19,20)
InChIKeyRJBCZJOWTZSNCT-UHFFFAOYSA-N
XLogP2.35
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 94949083
5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
CID 84641540
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 84578399
5-ethyl-3-[[(2-methoxyacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214108
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 82214084
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 46986278
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 94949022
3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
CID 82214157
5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid
CID 46991144

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid (CID 82214142) is 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(CNC(=O)C(F)(F)F)c2c1.
What is the InChIKey of 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is RJBCZJOWTZSNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-6-2-3-9-7(4-6)8(10(18-9)11(19)20)5-17-12(21)13(14,15)16/h2-4,18H,5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid?
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82214142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).