1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide

C20H19N5O — CID 794531

IUPAC1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ncn[nH]3)cc12
InChIInChI=1S/C20H19N5O/c1-13-14(2)25(11-15-6-4-3-5-7-15)18-9-8-16(10-17(13)18)19(26)23-20-21-12-22-24-20/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyJLRRNFYWQUCREK-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.68
Rot. Bonds4

About 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide

1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide (PubChem CID 794531) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide
PubChem CID794531
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ncn[nH]3)cc12
InChIInChI=1S/C20H19N5O/c1-13-14(2)25(11-15-6-4-3-5-7-15)18-9-8-16(10-17(13)18)19(26)23-20-21-12-22-24-20/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyJLRRNFYWQUCREK-UHFFFAOYSA-N
XLogP3.68
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide?
The IUPAC name of 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide (CID 794531) is 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide.
What is the SMILES notation for 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide?
The canonical SMILES for 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ncn[nH]3)cc12.
What is the InChIKey of 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide?
The InChIKey is JLRRNFYWQUCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-13-14(2)25(11-15-6-4-3-5-7-15)18-9-8-16(10-17(13)18)19(26)23-20-21-12-22-24-20/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24,26).
What are the key properties of 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide?
1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide has a molecular weight of 345.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethyl-N-(1H-1,2,4-triazol-5-yl)indole-5-carboxamide is sourced from PubChem (CID 794531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).