2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

C21H20F3N3O — CID 167868989

IUPAC2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
SMILESCc1c(NC(=O)c2ccc3[nH]c4c(c3c2)CN(C)CC4)cccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O/c1-12-16(21(22,23)24)4-3-5-17(12)26-20(28)13-6-7-18-14(10-13)15-11-27(2)9-8-19(15)25-18/h3-7,10,25H,8-9,11H2,1-2H3,(H,26,28)
InChIKeyPKOXIFXTZRAXFI-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.74
Rot. Bonds2

About 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide

2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide (PubChem CID 167868989) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
PubChem CID167868989
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
SMILESCc1c(NC(=O)c2ccc3[nH]c4c(c3c2)CN(C)CC4)cccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O/c1-12-16(21(22,23)24)4-3-5-17(12)26-20(28)13-6-7-18-14(10-13)15-11-27(2)9-8-19(15)25-18/h3-7,10,25H,8-9,11H2,1-2H3,(H,26,28)
InChIKeyPKOXIFXTZRAXFI-UHFFFAOYSA-N
XLogP4.74
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 59381869
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
N-[2-(2,2,2-trifluoroethylamino)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 47076267
N-[3-(cyclopropylmethyl)-1,2,4-thiadiazol-5-yl]-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
CID 154764390
2-(dimethylamino)ethyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 10086232
2,3-dimethyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1H-indole-5-carboxamide
CID 46434037
N-[2-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 66867834
8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45113403
N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 21192937
N-(2,3-dimethylphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692364
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
N-(3-acetamidophenyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 27258967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide (CID 167868989) is 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide is Cc1c(NC(=O)c2ccc3[nH]c4c(c3c2)CN(C)CC4)cccc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
The InChIKey is PKOXIFXTZRAXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-12-16(21(22,23)24)4-3-5-17(12)26-20(28)13-6-7-18-14(10-13)15-11-27(2)9-8-19(15)25-18/h3-7,10,25H,8-9,11H2,1-2H3,(H,26,28).
What are the key properties of 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide?
2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide has a molecular weight of 387.41 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 167868989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).