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3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide

C23H24F3N3O2S — CID 157037356

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
SMILESCC(C)CCO.Cc1nc2c(s1)c1cc(C(N)=O)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3OS.C5H12O/c1-9-23-17-15(26-9)13-8-10(16(22)25)2-7-14(13)24(17)12-5-3-11(4-6-12)18(19,20)21;1-5(2)3-4-6/h2-8H,1H3,(H2,22,25);5-6H,3-4H2,1-2H3
InChIKeyNMBVXUFZIYVGEG-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.69
Rot. Bonds4

About 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide

3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide (PubChem CID 157037356) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide.

Molecular Properties

Compound Name3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
PubChem CID157037356
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
SMILESCC(C)CCO.Cc1nc2c(s1)c1cc(C(N)=O)ccc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3OS.C5H12O/c1-9-23-17-15(26-9)13-8-10(16(22)25)2-7-14(13)24(17)12-5-3-11(4-6-12)18(19,20)21;1-5(2)3-4-6/h2-8H,1H3,(H2,22,25);5-6H,3-4H2,1-2H3
InChIKeyNMBVXUFZIYVGEG-UHFFFAOYSA-N
XLogP5.69
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The IUPAC name of 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide (CID 157037356) is 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide.
What is the SMILES notation for 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The canonical SMILES for 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide is CC(C)CCO.Cc1nc2c(s1)c1cc(C(N)=O)ccc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
The InChIKey is NMBVXUFZIYVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS.C5H12O/c1-9-23-17-15(26-9)13-8-10(16(22)25)2-7-14(13)24(17)12-5-3-11(4-6-12)18(19,20)21;1-5(2)3-4-6/h2-8H,1H3,(H2,22,25);5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide?
3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-1-ol;2-methyl-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide is sourced from PubChem (CID 157037356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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