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

C25H20N4O3 — CID 162660019

IUPACN-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)CCO4)ccc12
InChIInChI=1S/C25H20N4O3/c1-2-23(30)26-20-6-4-3-5-19(20)25(31)27-24-18-9-7-16(14-21(18)28-29-24)15-8-10-22-17(13-15)11-12-32-22/h2-10,13-14H,1,11-12H2,(H,26,30)(H2,27,28,29,31)
InChIKeyJCNYQKHYAQMPDL-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.54
Rot. Bonds5

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

N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide (PubChem CID 162660019) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
PubChem CID162660019
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)CCO4)ccc12
InChIInChI=1S/C25H20N4O3/c1-2-23(30)26-20-6-4-3-5-19(20)25(31)27-24-18-9-7-16(14-21(18)28-29-24)15-8-10-22-17(13-15)11-12-32-22/h2-10,13-14H,1,11-12H2,(H,26,30)(H2,27,28,29,31)
InChIKeyJCNYQKHYAQMPDL-UHFFFAOYSA-N
XLogP4.54
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide (CID 162660019) is N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)CCO4)ccc12.
What is the InChIKey of N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
The InChIKey is JCNYQKHYAQMPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-2-23(30)26-20-6-4-3-5-19(20)25(31)27-24-18-9-7-16(14-21(18)28-29-24)15-8-10-22-17(13-15)11-12-32-22/h2-10,13-14H,1,11-12H2,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide?
N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide has a molecular weight of 424.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-dihydro-1-benzofuran-5-yl)-1H-indazol-3-yl]-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 162660019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).