tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide

C41H37F6N7O3 — CID 159787808

IUPACtert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc2cc(-c3ccccc3C(F)(F)F)[nH]c2cc1NC(=O)c1ncnn1C.Cc1cc2cc(-c3ccccc3C(F)(F)F)n(C(=O)OC(C)(C)C)c2cc1N
InChIInChI=1S/C21H21F3N2O2.C20H16F3N5O/c1-12-9-13-10-18(14-7-5-6-8-15(14)21(22,23)24)26(17(13)11-16(12)25)19(27)28-20(2,3)4;1-11-7-12-8-17(13-5-3-4-6-14(13)20(21,22)23)26-16(12)9-15(11)27-19(29)18-24-10-25-28(18)2/h5-11H,25H2,1-4H3;3-10,26H,1-2H3,(H,27,29)
InChIKeyNIEHLCRLEBDIEH-UHFFFAOYSA-N
MW789.78 g/mol
LogP10.54
Rot. Bonds4

About tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide

tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 159787808) has the molecular formula C41H37F6N7O3 and a molecular weight of 789.78 g/mol. Its IUPAC name is tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide
PubChem CID159787808
Molecular FormulaC41H37F6N7O3
Molecular Weight789.78 g/mol
Exact Mass789.29
IUPAC Nametert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1cc2cc(-c3ccccc3C(F)(F)F)[nH]c2cc1NC(=O)c1ncnn1C.Cc1cc2cc(-c3ccccc3C(F)(F)F)n(C(=O)OC(C)(C)C)c2cc1N
InChIInChI=1S/C21H21F3N2O2.C20H16F3N5O/c1-12-9-13-10-18(14-7-5-6-8-15(14)21(22,23)24)26(17(13)11-16(12)25)19(27)28-20(2,3)4;1-11-7-12-8-17(13-5-3-4-6-14(13)20(21,22)23)26-16(12)9-15(11)27-19(29)18-24-10-25-28(18)2/h5-11H,25H2,1-4H3;3-10,26H,1-2H3,(H,27,29)
InChIKeyNIEHLCRLEBDIEH-UHFFFAOYSA-N
XLogP10.54
TPSA132.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.78
LogP ≤ 510.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-1-[3-[3-[3-[(3,4-dimethylphenyl)carbamoyl]-1,2,4-triazol-1-yl]propyl-(1H-indol-5-ylmethyl)amino]propyl]-1,2,4-triazole-3-carboxamide
CID 45281094
1-methyl-N-(2-(2-(trifluoromethyl)phenyl)-1H-indol-6-yl)-1H-1,2,4-triazole-5-carboxamide
CID 135313320
N-(2-(2-(difluoromethyl)phenyl)-1H-indol-6-yl)-1-methyl-1H-1,2,4-triazole-5-carboxamide
CID 142414614
2-[2-(Difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylic acid
CID 135313280
Tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate
CID 142414622
2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide
CID 142414626
2-methyl-N-[2-[5-methyl-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide
CID 142414634
N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
CID 142414636
N-[1-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-5-yl]ethyl]-2-methyl-1,2,4-triazole-3-carboxamide
CID 146326453
N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-indol-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
CID 146342817
Tert-butyl 2-[2-(difluoromethyl)-5-fluorophenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 153516893
N-[3-chloro-2-[2-(difluoromethyl)phenyl]-1H-indol-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide;N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide;N-[2-[2-(difluoromethyl)-5-fluorophenyl]-1H-indol-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide;N-[2-[2-(difluoromethyl)phenyl]-1H-indol-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide;2-methyl-N-[2-(2-methylphenyl)-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide;2-methyl-N-[2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide
CID 160558129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide (CID 159787808) is tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide is Cc1cc2cc(-c3ccccc3C(F)(F)F)[nH]c2cc1NC(=O)c1ncnn1C.Cc1cc2cc(-c3ccccc3C(F)(F)F)n(C(=O)OC(C)(C)C)c2cc1N.
What is the InChIKey of tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is NIEHLCRLEBDIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2.C20H16F3N5O/c1-12-9-13-10-18(14-7-5-6-8-15(14)21(22,23)24)26(17(13)11-16(12)25)19(27)28-20(2,3)4;1-11-7-12-8-17(13-5-3-4-6-14(13)20(21,22)23)26-16(12)9-15(11)27-19(29)18-24-10-25-28(18)2/h5-11H,25H2,1-4H3;3-10,26H,1-2H3,(H,27,29).
What are the key properties of tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide?
tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 789.78 g/mol, XLogP of 10.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5-methyl-2-[2-(trifluoromethyl)phenyl]indole-1-carboxylate;2-methyl-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 159787808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).