tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate

C24H23F2N5O3 — CID 142414622

IUPACtert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C24H23F2N5O3/c1-24(2,3)34-23(33)31-18-12-15(29-22(32)21-27-13-28-30(21)4)10-9-14(18)11-19(31)16-7-5-6-8-17(16)20(25)26/h5-13,20H,1-4H3,(H,29,32)
InChIKeyPUJZABJZNKEDAK-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.41
Rot. Bonds4

About tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate

tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate (PubChem CID 142414622) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate
PubChem CID142414622
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Nametert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C24H23F2N5O3/c1-24(2,3)34-23(33)31-18-12-15(29-22(32)21-27-13-28-30(21)4)10-9-14(18)11-19(31)16-7-5-6-8-17(16)20(25)26/h5-13,20H,1-4H3,(H,29,32)
InChIKeyPUJZABJZNKEDAK-UHFFFAOYSA-N
XLogP5.41
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate (CID 142414622) is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate is Cn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate?
The InChIKey is PUJZABJZNKEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-24(2,3)34-23(33)31-18-12-15(29-22(32)21-27-13-28-30(21)4)10-9-14(18)11-19(31)16-7-5-6-8-17(16)20(25)26/h5-13,20H,1-4H3,(H,29,32).
What are the key properties of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate?
tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]indole-1-carboxylate is sourced from PubChem (CID 142414622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).