N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide

C21H23ClN4O3 — CID 162671591

IUPACN-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3cccc(Cl)c3)ccc12)NO
InChIInChI=1S/C21H23ClN4O3/c22-16-7-5-6-14(12-16)15-10-11-17-18(13-15)24-25-21(17)23-19(27)8-3-1-2-4-9-20(28)26-29/h5-7,10-13,29H,1-4,8-9H2,(H,26,28)(H2,23,24,25,27)
InChIKeyBVTLZLSEAFFVQW-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.67
Rot. Bonds9

About N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide

N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide (PubChem CID 162671591) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide
PubChem CID162671591
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3cccc(Cl)c3)ccc12)NO
InChIInChI=1S/C21H23ClN4O3/c22-16-7-5-6-14(12-16)15-10-11-17-18(13-15)24-25-21(17)23-19(27)8-3-1-2-4-9-20(28)26-29/h5-7,10-13,29H,1-4,8-9H2,(H,26,28)(H2,23,24,25,27)
InChIKeyBVTLZLSEAFFVQW-UHFFFAOYSA-N
XLogP4.67
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide (CID 162671591) is N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3cccc(Cl)c3)ccc12)NO.
What is the InChIKey of N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
The InChIKey is BVTLZLSEAFFVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-16-7-5-6-14(12-16)15-10-11-17-18(13-15)24-25-21(17)23-19(27)8-3-1-2-4-9-20(28)26-29/h5-7,10-13,29H,1-4,8-9H2,(H,26,28)(H2,23,24,25,27).
What are the key properties of N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide has a molecular weight of 414.89 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-chlorophenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 162671591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).