2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole

C18H24N4 — CID 57249891

IUPAC2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole
SMILESCCCCCC(Cc1cc2ccccc2[nH]1)Cn1ccnn1
InChIInChI=1S/C18H24N4/c1-2-3-4-7-15(14-22-11-10-19-21-22)12-17-13-16-8-5-6-9-18(16)20-17/h5-6,8-11,13,15,20H,2-4,7,12,14H2,1H3
InChIKeyIERRQYYFNKMEOD-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.20
Rot. Bonds8

About 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole

2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole (PubChem CID 57249891) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole.

Molecular Properties

Compound Name2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole
PubChem CID57249891
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole
SMILESCCCCCC(Cc1cc2ccccc2[nH]1)Cn1ccnn1
InChIInChI=1S/C18H24N4/c1-2-3-4-7-15(14-22-11-10-19-21-22)12-17-13-16-8-5-6-9-18(16)20-17/h5-6,8-11,13,15,20H,2-4,7,12,14H2,1H3
InChIKeyIERRQYYFNKMEOD-UHFFFAOYSA-N
XLogP4.20
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole?
The IUPAC name of 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole (CID 57249891) is 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole.
What is the SMILES notation for 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole?
The canonical SMILES for 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole is CCCCCC(Cc1cc2ccccc2[nH]1)Cn1ccnn1.
What is the InChIKey of 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole?
The InChIKey is IERRQYYFNKMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-2-3-4-7-15(14-22-11-10-19-21-22)12-17-13-16-8-5-6-9-18(16)20-17/h5-6,8-11,13,15,20H,2-4,7,12,14H2,1H3.
What are the key properties of 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole?
2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole has a molecular weight of 296.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(triazol-1-ylmethyl)heptyl]-1H-indole is sourced from PubChem (CID 57249891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).