2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole

C73H91F7N10O3 — CID 160622452

IUPAC2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole
SMILESCC(C)c1cn(C)c2ccc(C(F)(F)F)cc12.CC(C)n1c(C(C)(F)F)cc2ccccc21.CC(C)n1ccc2cc(F)c(F)cc21.COC1CN(C(=O)c2cc(C(C)C)nn2C(C)C)C1.COc1cccc(C(C)C)c1.Cc1nc2n(C(C)C)c3ccccc3n2n1
InChIInChI=1S/C14H23N3O2.C13H14F3N.C13H15F2N.C12H14N4.C11H11F2N.C10H14O/c1-9(2)12-6-13(17(15-12)10(3)4)14(18)16-7-11(8-16)19-5;1-8(2)11-7-17(3)12-5-4-9(6-10(11)12)13(14,15)16;1-9(2)16-11-7-5-4-6-10(11)8-12(16)13(3,14)15;1-8(2)15-10-6-4-5-7-11(10)16-12(15)13-9(3)14-16;1-7(2)14-4-3-8-5-9(12)10(13)6-11(8)14;1-8(2)9-5-4-6-10(7-9)11-3/h6,9-11H,7-8H2,1-5H3;4-8H,1-3H3;4-9H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-8H,1-3H3
InChIKeyRGWLPHBLDWGJPL-UHFFFAOYSA-N
MW1289.58 g/mol
LogP19.60
Rot. Bonds11

About 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole

2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole (PubChem CID 160622452) has the molecular formula C73H91F7N10O3 and a molecular weight of 1289.58 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole
PubChem CID160622452
Molecular FormulaC73H91F7N10O3
Molecular Weight1289.58 g/mol
Exact Mass1288.72
IUPAC Name2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole
SMILESCC(C)c1cn(C)c2ccc(C(F)(F)F)cc12.CC(C)n1c(C(C)(F)F)cc2ccccc21.CC(C)n1ccc2cc(F)c(F)cc21.COC1CN(C(=O)c2cc(C(C)C)nn2C(C)C)C1.COc1cccc(C(C)C)c1.Cc1nc2n(C(C)C)c3ccccc3n2n1
InChIInChI=1S/C14H23N3O2.C13H14F3N.C13H15F2N.C12H14N4.C11H11F2N.C10H14O/c1-9(2)12-6-13(17(15-12)10(3)4)14(18)16-7-11(8-16)19-5;1-8(2)11-7-17(3)12-5-4-9(6-10(11)12)13(14,15)16;1-9(2)16-11-7-5-4-6-10(11)8-12(16)13(3,14)15;1-8(2)15-10-6-4-5-7-11(10)16-12(15)13-9(3)14-16;1-7(2)14-4-3-8-5-9(12)10(13)6-11(8)14;1-8(2)9-5-4-6-10(7-9)11-3/h6,9-11H,7-8H2,1-5H3;4-8H,1-3H3;4-9H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-8H,1-3H3
InChIKeyRGWLPHBLDWGJPL-UHFFFAOYSA-N
XLogP19.60
TPSA106.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms93
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.58
LogP ≤ 519.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole?
The IUPAC name of 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole (CID 160622452) is 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole.
What is the SMILES notation for 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole?
The canonical SMILES for 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole is CC(C)c1cn(C)c2ccc(C(F)(F)F)cc12.CC(C)n1c(C(C)(F)F)cc2ccccc21.CC(C)n1ccc2cc(F)c(F)cc21.COC1CN(C(=O)c2cc(C(C)C)nn2C(C)C)C1.COc1cccc(C(C)C)c1.Cc1nc2n(C(C)C)c3ccccc3n2n1.
What is the InChIKey of 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole?
The InChIKey is RGWLPHBLDWGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.C13H14F3N.C13H15F2N.C12H14N4.C11H11F2N.C10H14O/c1-9(2)12-6-13(17(15-12)10(3)4)14(18)16-7-11(8-16)19-5;1-8(2)11-7-17(3)12-5-4-9(6-10(11)12)13(14,15)16;1-9(2)16-11-7-5-4-6-10(11)8-12(16)13(3,14)15;1-8(2)15-10-6-4-5-7-11(10)16-12(15)13-9(3)14-16;1-7(2)14-4-3-8-5-9(12)10(13)6-11(8)14;1-8(2)9-5-4-6-10(7-9)11-3/h6,9-11H,7-8H2,1-5H3;4-8H,1-3H3;4-9H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-8H,1-3H3.
What are the key properties of 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole?
2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole has a molecular weight of 1289.58 g/mol, XLogP of 19.60, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-1-propan-2-ylindole;5,6-difluoro-1-propan-2-ylindole;[1,3-di(propan-2-yl)pyrazol-5-yl]-(3-methoxyazetidin-1-yl)methanone;1-methoxy-3-propan-2-ylbenzene;2-methyl-4-propan-2-yl-[1,2,4]triazolo[1,5-a]benzimidazole;1-methyl-3-propan-2-yl-5-(trifluoromethyl)indole is sourced from PubChem (CID 160622452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).