N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide

C23H23N3O6 — CID 90132391

IUPACN-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c2c1C(=O)C1(NC(C)=O)c3ccc(C(C)C)cc3OC21C
InChIInChI=1S/C23H23N3O6/c1-11(2)14-6-7-15-18(10-14)32-22(5)20-17(26(30)31)9-8-16(24-12(3)27)19(20)21(29)23(15,22)25-13(4)28/h6-11H,1-5H3,(H,24,27)(H,25,28)
InChIKeyMUSATAPFVKTUHM-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.51
Rot. Bonds4

About N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide

N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide (PubChem CID 90132391) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide.

Molecular Properties

Compound NameN-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide
PubChem CID90132391
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC NameN-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c2c1C(=O)C1(NC(C)=O)c3ccc(C(C)C)cc3OC21C
InChIInChI=1S/C23H23N3O6/c1-11(2)14-6-7-15-18(10-14)32-22(5)20-17(26(30)31)9-8-16(24-12(3)27)19(20)21(29)23(15,22)25-13(4)28/h6-11H,1-5H3,(H,24,27)(H,25,28)
InChIKeyMUSATAPFVKTUHM-UHFFFAOYSA-N
XLogP3.51
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide
CID 86716923
2-[1-acetamido-4b-(carboxymethyl)-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]acetic acid
CID 151522171
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide
CID 118450375
5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide
CID 86716982
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
CID 86716990
1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate
CID 158963622
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
CID 86716918
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 86717078
N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
CID 156895673
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 90097713
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86717072

Frequently Asked Questions

What is the IUPAC name of N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide?
The IUPAC name of N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide (CID 90132391) is N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide.
What is the SMILES notation for N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide?
The canonical SMILES for N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide is CC(=O)Nc1ccc([N+](=O)[O-])c2c1C(=O)C1(NC(C)=O)c3ccc(C(C)C)cc3OC21C.
What is the InChIKey of N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide?
The InChIKey is MUSATAPFVKTUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-11(2)14-6-7-15-18(10-14)32-22(5)20-17(26(30)31)9-8-16(24-12(3)27)19(20)21(29)23(15,22)25-13(4)28/h6-11H,1-5H3,(H,24,27)(H,25,28).
What are the key properties of N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide?
N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide has a molecular weight of 437.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide is sourced from PubChem (CID 90132391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).