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

C20H18F3N5O3 — CID 166838237

IUPACN-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
SMILESCn1nnc2c3cc(C(=O)NCC(O)CO)ccc3n(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H18F3N5O3/c1-27-19-17(25-26-27)15-8-11(18(31)24-9-14(30)10-29)2-7-16(15)28(19)13-5-3-12(4-6-13)20(21,22)23/h2-8,14,29-30H,9-10H2,1H3,(H,24,31)
InChIKeyCKUCLQYMTAHSNK-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.01
Rot. Bonds5

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

N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide (PubChem CID 166838237) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
PubChem CID166838237
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC NameN-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
SMILESCn1nnc2c3cc(C(=O)NCC(O)CO)ccc3n(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H18F3N5O3/c1-27-19-17(25-26-27)15-8-11(18(31)24-9-14(30)10-29)2-7-16(15)28(19)13-5-3-12(4-6-13)20(21,22)23/h2-8,14,29-30H,9-10H2,1H3,(H,24,31)
InChIKeyCKUCLQYMTAHSNK-UHFFFAOYSA-N
XLogP2.01
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
CID 166838214
N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
CID 157037590
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
N-[(3-ethyl-5-methyltriazol-4-yl)methyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838263
2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
CID 166838348
N-(2-hydroxyethyl)-6-methyl-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxamide
CID 162680873
N,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037390
N-[(2R)-1-hydroxypropan-2-yl]-1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indole-7-carboxamide
CID 166838337
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
N-[(2R)-1-hydroxypropan-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
CID 157037449

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide (CID 166838237) is N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide is Cn1nnc2c3cc(C(=O)NCC(O)CO)ccc3n(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The InChIKey is CKUCLQYMTAHSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-27-19-17(25-26-27)15-8-11(18(31)24-9-14(30)10-29)2-7-16(15)28(19)13-5-3-12(4-6-13)20(21,22)23/h2-8,14,29-30H,9-10H2,1H3,(H,24,31).
What are the key properties of N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide is sourced from PubChem (CID 166838237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).