1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide

C19H14ClN5O3 — CID 169450733

IUPAC1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C19H14ClN5O3/c20-13-3-1-2-11(6-13)8-24-9-14(22-23-24)10-25-16-5-4-12(18(21)27)7-15(16)17(26)19(25)28/h1-7,9H,8,10H2,(H2,21,27)
InChIKeyAPVUKPBLCFQIPO-UHFFFAOYSA-N
MW395.81 g/mol
LogP1.81
Rot. Bonds5

About 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide

1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide (PubChem CID 169450733) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide
PubChem CID169450733
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C19H14ClN5O3/c20-13-3-1-2-11(6-13)8-24-9-14(22-23-24)10-25-16-5-4-12(18(21)27)7-15(16)17(26)19(25)28/h1-7,9H,8,10H2,(H2,21,27)
InChIKeyAPVUKPBLCFQIPO-UHFFFAOYSA-N
XLogP1.81
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide (CID 169450733) is 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide is NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(Cc2cccc(Cl)c2)nn1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide?
The InChIKey is APVUKPBLCFQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c20-13-3-1-2-11(6-13)8-24-9-14(22-23-24)10-25-16-5-4-12(18(21)27)7-15(16)17(26)19(25)28/h1-7,9H,8,10H2,(H2,21,27).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide?
1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide has a molecular weight of 395.81 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide is sourced from PubChem (CID 169450733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).