4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid

C21H23N3O3 — CID 14708680

IUPAC4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
SMILESCCCCCC(=O)Nc1ccc2cnn(Cc3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C21H23N3O3/c1-2-3-4-5-20(25)23-18-11-10-17-13-22-24(19(17)12-18)14-15-6-8-16(9-7-15)21(26)27/h6-13H,2-5,14H2,1H3,(H,23,25)(H,26,27)
InChIKeyQUYCOJUXIWGWFR-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.30
Rot. Bonds8

About 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid

4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid (PubChem CID 14708680) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
PubChem CID14708680
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
SMILESCCCCCC(=O)Nc1ccc2cnn(Cc3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C21H23N3O3/c1-2-3-4-5-20(25)23-18-11-10-17-13-22-24(19(17)12-18)14-15-6-8-16(9-7-15)21(26)27/h6-13H,2-5,14H2,1H3,(H,23,25)(H,26,27)
InChIKeyQUYCOJUXIWGWFR-UHFFFAOYSA-N
XLogP4.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.30
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 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid (CID 14708680) is 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid is CCCCCC(=O)Nc1ccc2cnn(Cc3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
The InChIKey is QUYCOJUXIWGWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-3-4-5-20(25)23-18-11-10-17-13-22-24(19(17)12-18)14-15-6-8-16(9-7-15)21(26)27/h6-13H,2-5,14H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(hexanoylamino)indazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14708680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).