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

C20H25F3N2O4 — CID 170324070

IUPACmethyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CN1C(=O)C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H25F3N2O4/c1-18(2,9-8-16(27)29-5)24-15(26)11-25-14-7-6-12(20(21,22)23)10-13(14)19(3,4)17(25)28/h6-7,10H,8-9,11H2,1-5H3,(H,24,26)
InChIKeyRPKAQZZIUDANEH-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.18
Rot. Bonds6

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

methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 170324070) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate
PubChem CID170324070
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Namemethyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CN1C(=O)C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H25F3N2O4/c1-18(2,9-8-16(27)29-5)24-15(26)11-25-14-7-6-12(20(21,22)23)10-13(14)19(3,4)17(25)28/h6-7,10H,8-9,11H2,1-5H3,(H,24,26)
InChIKeyRPKAQZZIUDANEH-UHFFFAOYSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate (CID 170324070) is methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)CCC(C)(C)NC(=O)CN1C(=O)C(C)(C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is RPKAQZZIUDANEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-18(2,9-8-16(27)29-5)24-15(26)11-25-14-7-6-12(20(21,22)23)10-13(14)19(3,4)17(25)28/h6-7,10H,8-9,11H2,1-5H3,(H,24,26).
What are the key properties of methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate?
methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 414.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 170324070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).