2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide

C21H23N7O — CID 46988276

IUPAC2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide
SMILESCc1c(CNCCc2nc(-c3ccncc3)n[nH]2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C21H23N7O/c1-14-17(16-4-2-3-5-18(16)28(14)13-19(22)29)12-24-11-8-20-25-21(27-26-20)15-6-9-23-10-7-15/h2-7,9-10,24H,8,11-13H2,1H3,(H2,22,29)(H,25,26,27)
InChIKeySICIFXRXKQMMGY-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide

2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide (PubChem CID 46988276) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide
PubChem CID46988276
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide
SMILESCc1c(CNCCc2nc(-c3ccncc3)n[nH]2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C21H23N7O/c1-14-17(16-4-2-3-5-18(16)28(14)13-19(22)29)12-24-11-8-20-25-21(27-26-20)15-6-9-23-10-7-15/h2-7,9-10,24H,8,11-13H2,1H3,(H2,22,29)(H,25,26,27)
InChIKeySICIFXRXKQMMGY-UHFFFAOYSA-N
XLogP1.95
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide (CID 46988276) is 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide is Cc1c(CNCCc2nc(-c3ccncc3)n[nH]2)c2ccccc2n1CC(N)=O.
What is the InChIKey of 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide?
The InChIKey is SICIFXRXKQMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-14-17(16-4-2-3-5-18(16)28(14)13-19(22)29)12-24-11-8-20-25-21(27-26-20)15-6-9-23-10-7-15/h2-7,9-10,24H,8,11-13H2,1H3,(H2,22,29)(H,25,26,27).
What are the key properties of 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide?
2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide has a molecular weight of 389.46 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethylamino]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 46988276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).