1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione

C20H17F3N4O3 — CID 112500046

IUPAC1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione
SMILESCC1C(=O)NC(=O)N(C)C1c1ccc(Oc2ncccc2C(F)(F)F)c2[nH]ccc12
InChIInChI=1S/C20H17F3N4O3/c1-10-16(27(2)19(29)26-17(10)28)12-5-6-14(15-11(12)7-9-24-15)30-18-13(20(21,22)23)4-3-8-25-18/h3-10,16,24H,1-2H3,(H,26,28,29)
InChIKeyXYONKCOTLQSDRQ-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.23
Rot. Bonds3

About 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione

1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 112500046) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione
PubChem CID112500046
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione
SMILESCC1C(=O)NC(=O)N(C)C1c1ccc(Oc2ncccc2C(F)(F)F)c2[nH]ccc12
InChIInChI=1S/C20H17F3N4O3/c1-10-16(27(2)19(29)26-17(10)28)12-5-6-14(15-11(12)7-9-24-15)30-18-13(20(21,22)23)4-3-8-25-18/h3-10,16,24H,1-2H3,(H,26,28,29)
InChIKeyXYONKCOTLQSDRQ-UHFFFAOYSA-N
XLogP4.23
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 9959983
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 10054314
CID 11563877
CID 11563877
CID 11614416
CID 11614416
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 58723795
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 58723865
4-(cyclobutanecarbonyl)-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide
CID 145966680
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(3-methylbutanoyl)piperidine-1-carboxamide
CID 145973735
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 145975716
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 145977604
4-(cyclobutanecarbonyl)-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 145977748
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylpropanoyl)piperidine-1-carboxamide
CID 145978640

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione (CID 112500046) is 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione is CC1C(=O)NC(=O)N(C)C1c1ccc(Oc2ncccc2C(F)(F)F)c2[nH]ccc12.
What is the InChIKey of 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione?
The InChIKey is XYONKCOTLQSDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-10-16(27(2)19(29)26-17(10)28)12-5-6-14(15-11(12)7-9-24-15)30-18-13(20(21,22)23)4-3-8-25-18/h3-10,16,24H,1-2H3,(H,26,28,29).
What are the key properties of 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione?
1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 418.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6-[7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 112500046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).