1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride

C17H15ClN2O2 — CID 22663221

IUPAC1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride
SMILESCOc1ccc(Cn2nc(C)c3ccc(C(=O)Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O2/c1-11-15-8-5-13(17(18)21)9-16(15)20(19-11)10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3
InChIKeyVHOKIRXQGDVGNZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.78
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride

1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride (PubChem CID 22663221) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride
PubChem CID22663221
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride
SMILESCOc1ccc(Cn2nc(C)c3ccc(C(=O)Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O2/c1-11-15-8-5-13(17(18)21)9-16(15)20(19-11)10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3
InChIKeyVHOKIRXQGDVGNZ-UHFFFAOYSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride (CID 22663221) is 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride is COc1ccc(Cn2nc(C)c3ccc(C(=O)Cl)cc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride?
The InChIKey is VHOKIRXQGDVGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-11-15-8-5-13(17(18)21)9-16(15)20(19-11)10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride?
1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride has a molecular weight of 314.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride is sourced from PubChem (CID 22663221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).