methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate

C25H18N4O4 — CID 167504668

IUPACmethyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(-c3n[nH]c(C(=O)c4ccccc4)n3)c2)ccc2[nH]ccc12
InChIInChI=1S/C25H18N4O4/c1-32-25(31)21-18-12-13-26-19(18)10-11-20(21)33-17-9-5-8-16(14-17)23-27-24(29-28-23)22(30)15-6-3-2-4-7-15/h2-14,26H,1H3,(H,27,28,29)
InChIKeyCRXWDKPYKCZCGB-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.76
Rot. Bonds6

About methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate

methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate (PubChem CID 167504668) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate
PubChem CID167504668
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Namemethyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(-c3n[nH]c(C(=O)c4ccccc4)n3)c2)ccc2[nH]ccc12
InChIInChI=1S/C25H18N4O4/c1-32-25(31)21-18-12-13-26-19(18)10-11-20(21)33-17-9-5-8-16(14-17)23-27-24(29-28-23)22(30)15-6-3-2-4-7-15/h2-14,26H,1H3,(H,27,28,29)
InChIKeyCRXWDKPYKCZCGB-UHFFFAOYSA-N
XLogP4.76
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-carbamoyl-1H-indol-5-yl)oxy]benzoate
CID 171771337
methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate
CID 167504546
2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid
CID 167504521
ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate
CID 167504558
methyl 3-[(4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167505464
2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide
CID 167504747
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 118529438
dimethyl 2,6-dimethyl-4-(3-phenoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232495
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
methyl 5-bromo-1H-indole-4-carboxylate
CID 71045794
methyl 4-[diazo-(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzoate
CID 11023597
5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-pyrrolo[3,2-b]pyridine
CID 167504578

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate?
The IUPAC name of methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate (CID 167504668) is methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate is COC(=O)c1c(Oc2cccc(-c3n[nH]c(C(=O)c4ccccc4)n3)c2)ccc2[nH]ccc12.
What is the InChIKey of methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate?
The InChIKey is CRXWDKPYKCZCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-32-25(31)21-18-12-13-26-19(18)10-11-20(21)33-17-9-5-8-16(14-17)23-27-24(29-28-23)22(30)15-6-3-2-4-7-15/h2-14,26H,1H3,(H,27,28,29).
What are the key properties of methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate?
methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate is sourced from PubChem (CID 167504668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).