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

C25H22N4O4 — CID 162653316

IUPACN-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12
InChIInChI=1S/C25H22N4O4/c1-4-23(30)26-21-8-6-5-7-20(21)25(31)27-24-19-10-9-15(13-22(19)28-29-24)16-11-17(32-2)14-18(12-16)33-3/h4-14H,1H2,2-3H3,(H,26,30)(H2,27,28,29,31)
InChIKeyXEZVRFAIDFHWBG-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.62
Rot. Bonds7

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

N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide (PubChem CID 162653316) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
PubChem CID162653316
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC NameN-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12
InChIInChI=1S/C25H22N4O4/c1-4-23(30)26-21-8-6-5-7-20(21)25(31)27-24-19-10-9-15(13-22(19)28-29-24)16-11-17(32-2)14-18(12-16)33-3/h4-14H,1H2,2-3H3,(H,26,30)(H2,27,28,29,31)
InChIKeyXEZVRFAIDFHWBG-UHFFFAOYSA-N
XLogP4.62
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide (CID 162653316) is N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12.
What is the InChIKey of N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The InChIKey is XEZVRFAIDFHWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-4-23(30)26-21-8-6-5-7-20(21)25(31)27-24-19-10-9-15(13-22(19)28-29-24)16-11-17(32-2)14-18(12-16)33-3/h4-14H,1H2,2-3H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide has a molecular weight of 442.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 162653316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).