3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide

C25H19Cl3N2O4 — CID 150498883

IUPAC3-(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)C21c1c(Cl)cc(Cl)c(C(N)=O)c1Cl
InChIInChI=1S/C25H19Cl3N2O4/c1-10(2)11-6-7-12-17(8-11)34-25(33)13-4-3-5-16(29)18(13)22(31)24(12,25)20-15(27)9-14(26)19(21(20)28)23(30)32/h3-10,33H,29H2,1-2H3,(H2,30,32)
InChIKeyHXJMUEDIOKJCFW-UHFFFAOYSA-N
MW517.80 g/mol
LogP5.17
Rot. Bonds3

About 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide

3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide (PubChem CID 150498883) has the molecular formula C25H19Cl3N2O4 and a molecular weight of 517.80 g/mol. Its IUPAC name is 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide.

Molecular Properties

Compound Name3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide
PubChem CID150498883
Molecular FormulaC25H19Cl3N2O4
Molecular Weight517.80 g/mol
Exact Mass516.04
IUPAC Name3-(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)C21c1c(Cl)cc(Cl)c(C(N)=O)c1Cl
InChIInChI=1S/C25H19Cl3N2O4/c1-10(2)11-6-7-12-17(8-11)34-25(33)13-4-3-5-16(29)18(13)22(31)24(12,25)20-15(27)9-14(26)19(21(20)28)23(30)32/h3-10,33H,29H2,1-2H3,(H2,30,32)
InChIKeyHXJMUEDIOKJCFW-UHFFFAOYSA-N
XLogP5.17
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 55.17
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 3-(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 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide (CID 150498883) is 3-(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 3-(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 3-(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)C21c1c(Cl)cc(Cl)c(C(N)=O)c1Cl.
What is the InChIKey of 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide?
The InChIKey is HXJMUEDIOKJCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N2O4/c1-10(2)11-6-7-12-17(8-11)34-25(33)13-4-3-5-16(29)18(13)22(31)24(12,25)20-15(27)9-14(26)19(21(20)28)23(30)32/h3-10,33H,29H2,1-2H3,(H2,30,32).
What are the key properties of 3-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,4,6-trichlorobenzamide?
3-(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 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(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 150498883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).