N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide

C21H20F3N5O2 — CID 166838214

IUPACN-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
SMILESCn1nnc2c3cc(C(=O)NCC(C)(C)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C21H20F3N5O2/c1-20(2,31)11-25-18(30)12-4-9-16-15(10-12)17-19(28(3)27-26-17)29(16)14-7-5-13(6-8-14)21(22,23)24/h4-10,31H,11H2,1-3H3,(H,25,30)
InChIKeyGADCSFDPRYBYBS-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.43
Rot. Bonds4

About N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide

N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide (PubChem CID 166838214) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
PubChem CID166838214
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
SMILESCn1nnc2c3cc(C(=O)NCC(C)(C)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C21H20F3N5O2/c1-20(2,31)11-25-18(30)12-4-9-16-15(10-12)17-19(28(3)27-26-17)29(16)14-7-5-13(6-8-14)21(22,23)24/h4-10,31H,11H2,1-3H3,(H,25,30)
InChIKeyGADCSFDPRYBYBS-UHFFFAOYSA-N
XLogP3.43
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
CID 166838237
N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
CID 157037590
N,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037390
N-(2-hydroxyethyl)-6-methyl-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxamide
CID 162680873
tert-butyl N-[2-[2-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 157037407
N-[(3-ethyl-5-methyltriazol-4-yl)methyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838263
N-(2-hydroxy-2-methylpropyl)-4-(tetrazol-1-yl)benzamide
CID 65109439
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037796
N-[(1-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
CID 157037031
2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037895
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide (CID 166838214) is N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide is Cn1nnc2c3cc(C(=O)NCC(C)(C)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The InChIKey is GADCSFDPRYBYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-20(2,31)11-25-18(30)12-4-9-16-15(10-12)17-19(28(3)27-26-17)29(16)14-7-5-13(6-8-14)21(22,23)24/h4-10,31H,11H2,1-3H3,(H,25,30).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide is sourced from PubChem (CID 166838214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).