9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid

C21H28N4O2 — CID 24789331

IUPAC9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(CCc2c[nH]c3ccccc23)nn1
InChIInChI=1S/C21H28N4O2/c26-21(27)12-6-4-2-1-3-5-9-18-16-25(24-23-18)14-13-17-15-22-20-11-8-7-10-19(17)20/h7-8,10-11,15-16,22H,1-6,9,12-14H2,(H,26,27)
InChIKeyITQJRHAOLXNMPN-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.36
Rot. Bonds12

About 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid

9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid (PubChem CID 24789331) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid.

Molecular Properties

Compound Name9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid
PubChem CID24789331
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(CCc2c[nH]c3ccccc23)nn1
InChIInChI=1S/C21H28N4O2/c26-21(27)12-6-4-2-1-3-5-9-18-16-25(24-23-18)14-13-17-15-22-20-11-8-7-10-19(17)20/h7-8,10-11,15-16,22H,1-6,9,12-14H2,(H,26,27)
InChIKeyITQJRHAOLXNMPN-UHFFFAOYSA-N
XLogP4.36
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid?
The IUPAC name of 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid (CID 24789331) is 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid.
What is the SMILES notation for 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid?
The canonical SMILES for 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid is O=C(O)CCCCCCCCc1cn(CCc2c[nH]c3ccccc23)nn1.
What is the InChIKey of 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid?
The InChIKey is ITQJRHAOLXNMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-21(27)12-6-4-2-1-3-5-9-18-16-25(24-23-18)14-13-17-15-22-20-11-8-7-10-19(17)20/h7-8,10-11,15-16,22H,1-6,9,12-14H2,(H,26,27).
What are the key properties of 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid?
9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid has a molecular weight of 368.48 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]nonanoic acid is sourced from PubChem (CID 24789331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).