4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid

C21H23N3O3 — CID 14708676

IUPAC4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
SMILESCCCCCC(=O)Nc1ccc2c(cnn2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H23N3O3/c1-2-3-4-5-20(25)23-18-10-11-19-17(12-18)13-22-24(19)14-15-6-8-16(9-7-15)21(26)27/h6-13H,2-5,14H2,1H3,(H,23,25)(H,26,27)
InChIKeyLNKGLDWQRUUEEU-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.30
Rot. Bonds8

About 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid

4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid (PubChem CID 14708676) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
PubChem CID14708676
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
SMILESCCCCCC(=O)Nc1ccc2c(cnn2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H23N3O3/c1-2-3-4-5-20(25)23-18-10-11-19-17(12-18)13-22-24(19)14-15-6-8-16(9-7-15)21(26)27/h6-13H,2-5,14H2,1H3,(H,23,25)(H,26,27)
InChIKeyLNKGLDWQRUUEEU-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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Related Compounds

1-[(4-phenylphenyl)methyl]indazole-5-carboxylic acid
CID 169187967
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
2-chloro-N-(1-propan-2-ylindazol-5-yl)acetamide
CID 166404074
4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626839
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
CID 14708683
N-[4-(chloromethyl)phenyl]pentanamide
CID 86032460
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
6-(tetradecanoylamino)pyridine-3-carboxylic acid
CID 163984429

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid (CID 14708676) is 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid is CCCCCC(=O)Nc1ccc2c(cnn2Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
The InChIKey is LNKGLDWQRUUEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-3-4-5-20(25)23-18-10-11-19-17(12-18)13-22-24(19)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-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid?
4-[[5-(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-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14708676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).