4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid

C22H25N3O4 — CID 14708683

IUPAC4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCCC(=O)Nc1cccc2cnn(Cc3ccc(C(=O)O)cc3OC)c12
InChIInChI=1S/C22H25N3O4/c1-3-4-5-9-20(26)24-18-8-6-7-16-13-23-25(21(16)18)14-17-11-10-15(22(27)28)12-19(17)29-2/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOQZSIEWLSJLJCI-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.31
Rot. Bonds9

About 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid

4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 14708683) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID14708683
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCCC(=O)Nc1cccc2cnn(Cc3ccc(C(=O)O)cc3OC)c12
InChIInChI=1S/C22H25N3O4/c1-3-4-5-9-20(26)24-18-8-6-7-16-13-23-25(21(16)18)14-17-11-10-15(22(27)28)12-19(17)29-2/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOQZSIEWLSJLJCI-UHFFFAOYSA-N
XLogP4.31
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-benzyl-5-(hexanoylamino)indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626839
4-[[5-(hexanoylamino)indazol-1-yl]methyl]benzoic acid
CID 14708676
methyl 4-[[6-(hexanoylamino)indol-1-yl]methyl]-3-methoxybenzoate
CID 14708767
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
butyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate
CID 14753015
4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
CID 166390559
N-(2-methoxyquinolin-8-yl)heptanamide
CID 141137919
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
CID 156813200
N-naphthalen-1-yldodecanamide
CID 588517
3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
CID 63743950
6-(tetradecanoylamino)pyridine-3-carboxylic acid
CID 163984429

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid (CID 14708683) is 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid is CCCCCC(=O)Nc1cccc2cnn(Cc3ccc(C(=O)O)cc3OC)c12.
What is the InChIKey of 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is OQZSIEWLSJLJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-4-5-9-20(26)24-18-8-6-7-16-13-23-25(21(16)18)14-17-11-10-15(22(27)28)12-19(17)29-2/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(hexanoylamino)indazol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 14708683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).