1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane

C104H153F6N13 — CID 158013795

IUPAC1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane
SMILESC.C.C.C.C.C.C.C.C.CC(C)(C)n1cc(C(F)(F)F)c2ccccc21.CC(C)(C)n1cc(C(F)(F)F)c2cccnc21.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1ccc2cccnc21.CC(C)(C)n1cnc2ccccc21.CC(C)(C)n1ncc2ccccc21.Cc1cn(C(C)(C)C)c2ccccc12.Cc1cn(C(C)(C)C)c2ncccc12
InChIInChI=1S/C13H14F3N.C13H17N.C12H13F3N2.C12H16N2.C12H15N.3C11H14N2.9CH4/c1-12(2,3)17-8-10(13(14,15)16)9-6-4-5-7-11(9)17;1-10-9-14(13(2,3)4)12-8-6-5-7-11(10)12;1-11(2,3)17-7-9(12(13,14)15)8-5-4-6-16-10(8)17;1-9-8-14(12(2,3)4)11-10(9)6-5-7-13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-8-6-9-5-4-7-12-10(9)13;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;;;;;;;;;/h4-8H,1-3H3;5-9H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-9H,1-3H3;3*4-8H,1-3H3;9*1H4
InChIKeyFFFHTWXZLFWEQR-UHFFFAOYSA-N
MW1699.45 g/mol
LogP32.52
Rot. Bonds

About 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane

1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane (PubChem CID 158013795) has the molecular formula C104H153F6N13 and a molecular weight of 1699.45 g/mol. Its IUPAC name is 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane.

Molecular Properties

Compound Name1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane
PubChem CID158013795
Molecular FormulaC104H153F6N13
Molecular Weight1699.45 g/mol
Exact Mass1698.23
IUPAC Name1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane
SMILESC.C.C.C.C.C.C.C.C.CC(C)(C)n1cc(C(F)(F)F)c2ccccc21.CC(C)(C)n1cc(C(F)(F)F)c2cccnc21.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1ccc2cccnc21.CC(C)(C)n1cnc2ccccc21.CC(C)(C)n1ncc2ccccc21.Cc1cn(C(C)(C)C)c2ccccc12.Cc1cn(C(C)(C)C)c2ncccc12
InChIInChI=1S/C13H14F3N.C13H17N.C12H13F3N2.C12H16N2.C12H15N.3C11H14N2.9CH4/c1-12(2,3)17-8-10(13(14,15)16)9-6-4-5-7-11(9)17;1-10-9-14(13(2,3)4)12-8-6-5-7-11(10)12;1-11(2,3)17-7-9(12(13,14)15)8-5-4-6-16-10(8)17;1-9-8-14(12(2,3)4)11-10(9)6-5-7-13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-8-6-9-5-4-7-12-10(9)13;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;;;;;;;;;/h4-8H,1-3H3;5-9H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-9H,1-3H3;3*4-8H,1-3H3;9*1H4
InChIKeyFFFHTWXZLFWEQR-UHFFFAOYSA-N
XLogP32.52
TPSA103.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.45
LogP ≤ 532.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane with MolForge

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Related Compounds

N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646640
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836542
4-[4-[5-[(4-Fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032848
(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032942
US9725449, Example 264
CID 122686605
N-ethyl-6-fluoro-3-(5-piperazin-1-yl-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 162663178
2-[4-[4-[6-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-3-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 164616244
4-[4-[5-[1-(4-Fluorophenyl)ethenyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032856
(1R)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032943
(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032981
US9725449, Example 260
CID 122686339
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136214354

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane?
The IUPAC name of 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane (CID 158013795) is 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane.
What is the SMILES notation for 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane?
The canonical SMILES for 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane is C.C.C.C.C.C.C.C.C.CC(C)(C)n1cc(C(F)(F)F)c2ccccc21.CC(C)(C)n1cc(C(F)(F)F)c2cccnc21.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1ccc2cccnc21.CC(C)(C)n1cnc2ccccc21.CC(C)(C)n1ncc2ccccc21.Cc1cn(C(C)(C)C)c2ccccc12.Cc1cn(C(C)(C)C)c2ncccc12.
What is the InChIKey of 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane?
The InChIKey is FFFHTWXZLFWEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N.C13H17N.C12H13F3N2.C12H16N2.C12H15N.3C11H14N2.9CH4/c1-12(2,3)17-8-10(13(14,15)16)9-6-4-5-7-11(9)17;1-10-9-14(13(2,3)4)12-8-6-5-7-11(10)12;1-11(2,3)17-7-9(12(13,14)15)8-5-4-6-16-10(8)17;1-9-8-14(12(2,3)4)11-10(9)6-5-7-13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-8-6-9-5-4-7-12-10(9)13;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;;;;;;;;;/h4-8H,1-3H3;5-9H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-9H,1-3H3;3*4-8H,1-3H3;9*1H4.
What are the key properties of 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane?
1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane has a molecular weight of 1699.45 g/mol, XLogP of 32.52, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylbenzimidazole;1-tert-butylindazole;1-tert-butylindole;1-tert-butyl-3-methylindole;1-tert-butyl-3-methylpyrrolo[2,3-b]pyridine;1-tert-butylpyrrolo[2,3-b]pyridine;1-tert-butyl-3-(trifluoromethyl)indole;1-tert-butyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 158013795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).