3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide

C24H21ClN4O4 — CID 162656242

IUPAC3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide
SMILESCOc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1
InChIInChI=1S/C24H21ClN4O4/c1-32-18-9-16(10-19(12-18)33-2)14-6-7-20-21(11-14)28-29-23(20)27-24(31)15-4-3-5-17(8-15)26-22(30)13-25/h3-12H,13H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyRGTPQWZZUGUUOY-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.68
Rot. Bonds7

About 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide

3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide (PubChem CID 162656242) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide
PubChem CID162656242
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide
SMILESCOc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1
InChIInChI=1S/C24H21ClN4O4/c1-32-18-9-16(10-19(12-18)33-2)14-6-7-20-21(11-14)28-29-23(20)27-24(31)15-4-3-5-17(8-15)26-22(30)13-25/h3-12H,13H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyRGTPQWZZUGUUOY-UHFFFAOYSA-N
XLogP4.68
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide?
The IUPAC name of 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide (CID 162656242) is 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide is COc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide?
The InChIKey is RGTPQWZZUGUUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-32-18-9-16(10-19(12-18)33-2)14-6-7-20-21(11-14)28-29-23(20)27-24(31)15-4-3-5-17(8-15)26-22(30)13-25/h3-12H,13H2,1-2H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide?
3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide has a molecular weight of 464.91 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 162656242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).