4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid

C19H23F3N2O4 — CID 170324091

IUPAC4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CN1C(=O)C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H23F3N2O4/c1-17(2,8-7-15(26)27)23-14(25)10-24-13-6-5-11(19(20,21)22)9-12(13)18(3,4)16(24)28/h5-6,9H,7-8,10H2,1-4H3,(H,23,25)(H,26,27)
InChIKeySKWHLEKQJIFVMF-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.09
Rot. Bonds6

About 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid

4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 170324091) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid
PubChem CID170324091
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CN1C(=O)C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H23F3N2O4/c1-17(2,8-7-15(26)27)23-14(25)10-24-13-6-5-11(19(20,21)22)9-12(13)18(3,4)16(24)28/h5-6,9H,7-8,10H2,1-4H3,(H,23,25)(H,26,27)
InChIKeySKWHLEKQJIFVMF-UHFFFAOYSA-N
XLogP3.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylpentanoic acid
CID 129467724
4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
4-[[2-(5-cyclopentyl-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170376464
4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122074518
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53057389
4-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]pentanoic acid
CID 119204659
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53057407
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-(2,4-difluorophenyl)acetamide
CID 53057392
2-chloro-N-[4-[(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53341118
5-bromo-3,3-dimethyl-1-(2-oxopropyl)indol-2-one
CID 170376462

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid (CID 170324091) is 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CN1C(=O)C(C)(C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is SKWHLEKQJIFVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-17(2,8-7-15(26)27)23-14(25)10-24-13-6-5-11(19(20,21)22)9-12(13)18(3,4)16(24)28/h5-6,9H,7-8,10H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid?
4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 400.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 170324091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).