[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate

C19H13ClN4O3 — CID 102497058

IUPAC[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1cn(-c2cccc(Cl)c2)nn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H13ClN4O3/c20-12-4-3-5-14(8-12)24-10-13(22-23-24)11-27-19(26)18(25)16-9-21-17-7-2-1-6-15(16)17/h1-10,21H,11H2
InChIKeyPPQTXCJXLKVYJL-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.33
Rot. Bonds5

About [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate

[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate (PubChem CID 102497058) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
PubChem CID102497058
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1cn(-c2cccc(Cl)c2)nn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H13ClN4O3/c20-12-4-3-5-14(8-12)24-10-13(22-23-24)11-27-19(26)18(25)16-9-21-17-7-2-1-6-15(16)17/h1-10,21H,11H2
InChIKeyPPQTXCJXLKVYJL-UHFFFAOYSA-N
XLogP3.33
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 102497056
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
CID 1475823
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 16869514
3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid
CID 171354600
prop-2-enyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 15093890
N-[[1-[4-(4-ethylphenyl)phenyl]triazol-4-yl]methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 171357197
(1-phenyltriazol-4-yl)methyl 2,2-dimethylpropanoate
CID 1478618
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4857146
2-(1H-indol-3-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275829
(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122798
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035639

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate (CID 102497058) is [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate is O=C(OCc1cn(-c2cccc(Cl)c2)nn1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The InChIKey is PPQTXCJXLKVYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c20-12-4-3-5-14(8-12)24-10-13(22-23-24)11-27-19(26)18(25)16-9-21-17-7-2-1-6-15(16)17/h1-10,21H,11H2.
What are the key properties of [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate?
[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate has a molecular weight of 380.79 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 102497058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).