N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide

C25H19Cl3N2O4 — CID 71488146

IUPACN-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl3N2O4/c1-11(2)12-6-7-14-19(8-12)34-25(33)15-4-3-5-18(29)20(15)22(31)24(14,25)30-23(32)21-16(27)9-13(26)10-17(21)28/h3-11,33H,29H2,1-2H3,(H,30,32)
InChIKeyJXDXPYSVBGFHRZ-UHFFFAOYSA-N
MW517.80 g/mol
LogP5.41
Rot. Bonds3

About N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide

N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide (PubChem CID 71488146) has the molecular formula C25H19Cl3N2O4 and a molecular weight of 517.80 g/mol. Its IUPAC name is N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide.

Molecular Properties

Compound NameN-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide
PubChem CID71488146
Molecular FormulaC25H19Cl3N2O4
Molecular Weight517.80 g/mol
Exact Mass516.04
IUPAC NameN-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl3N2O4/c1-11(2)12-6-7-14-19(8-12)34-25(33)15-4-3-5-18(29)20(15)22(31)24(14,25)30-23(32)21-16(27)9-13(26)10-17(21)28/h3-11,33H,29H2,1-2H3,(H,30,32)
InChIKeyJXDXPYSVBGFHRZ-UHFFFAOYSA-N
XLogP5.41
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide?
The IUPAC name of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide (CID 71488146) is N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide.
What is the SMILES notation for N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide?
The canonical SMILES for N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide?
The InChIKey is JXDXPYSVBGFHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N2O4/c1-11(2)12-6-7-14-19(8-12)34-25(33)15-4-3-5-18(29)20(15)22(31)24(14,25)30-23(32)21-16(27)9-13(26)10-17(21)28/h3-11,33H,29H2,1-2H3,(H,30,32).
What are the key properties of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide?
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide has a molecular weight of 517.80 g/mol, XLogP of 5.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide is sourced from PubChem (CID 71488146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).