4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid

C16H17F3N2O4 — CID 119204049

IUPAC4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H17F3N2O4/c1-15(2,6-5-13(22)23)21-14(24)12-7-9-3-4-10(8-11(9)20-12)25-16(17,18)19/h3-4,7-8,20H,5-6H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUMFDTNJROOFWSI-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.44
Rot. Bonds6

About 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid

4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid (PubChem CID 119204049) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
PubChem CID119204049
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H17F3N2O4/c1-15(2,6-5-13(22)23)21-14(24)12-7-9-3-4-10(8-11(9)20-12)25-16(17,18)19/h3-4,7-8,20H,5-6H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyUMFDTNJROOFWSI-UHFFFAOYSA-N
XLogP3.44
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-phenylprop-2-ynyl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 87034067
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 94652955
N-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 166236291
cis-(1R,3S)-3-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677418
3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid
CID 170887093
N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86874853
3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258701
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86875456
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86881883
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 128988322
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 75405062
N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 86882670

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid (CID 119204049) is 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid?
The InChIKey is UMFDTNJROOFWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-15(2,6-5-13(22)23)21-14(24)12-7-9-3-4-10(8-11(9)20-12)25-16(17,18)19/h3-4,7-8,20H,5-6H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid?
4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid has a molecular weight of 358.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119204049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).