[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate

C21H16F3N5O4 — CID 34565910

IUPAC[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)[nH]c2c1
InChIInChI=1S/C21H16F3N5O4/c1-32-14-4-2-12-6-17(27-15(12)8-14)20(31)33-9-19(30)28-16-7-13(21(22,23)24)3-5-18(16)29-11-25-10-26-29/h2-8,10-11,27H,9H2,1H3,(H,28,30)
InChIKeyFAQHNLIWCVUXIV-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.57
Rot. Bonds6

About [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate (PubChem CID 34565910) has the molecular formula C21H16F3N5O4 and a molecular weight of 459.38 g/mol. Its IUPAC name is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
PubChem CID34565910
Molecular FormulaC21H16F3N5O4
Molecular Weight459.38 g/mol
Exact Mass459.12
IUPAC Name[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)[nH]c2c1
InChIInChI=1S/C21H16F3N5O4/c1-32-14-4-2-12-6-17(27-15(12)8-14)20(31)33-9-19(30)28-16-7-13(21(22,23)24)3-5-18(16)29-11-25-10-26-29/h2-8,10-11,27H,9H2,1H3,(H,28,30)
InChIKeyFAQHNLIWCVUXIV-UHFFFAOYSA-N
XLogP3.57
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate
CID 55569610
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
CID 8761281
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 18099326
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 24618014
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41422163
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34980681
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 46802191
2-(4-methoxyphenoxy)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 26725520
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42114984
2-(2-propoxyphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16549157

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate (CID 34565910) is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate is COc1ccc2cc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate?
The InChIKey is FAQHNLIWCVUXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4/c1-32-14-4-2-12-6-17(27-15(12)8-14)20(31)33-9-19(30)28-16-7-13(21(22,23)24)3-5-18(16)29-11-25-10-26-29/h2-8,10-11,27H,9H2,1H3,(H,28,30).
What are the key properties of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate?
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 34565910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).