5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide

C23H19N3O7 — CID 86716982

IUPAC5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)c1ccc(N)o1
InChIInChI=1S/C23H19N3O7/c1-11(2)12-6-7-13-17(10-12)33-23(29)14-4-3-5-15(26(30)31)19(14)20(27)22(13,23)25-21(28)16-8-9-18(24)32-16/h3-11,29H,24H2,1-2H3,(H,25,28)
InChIKeyCNZXUFJRYMVNMN-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.95
Rot. Bonds4

About 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide

5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide (PubChem CID 86716982) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide
PubChem CID86716982
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)c1ccc(N)o1
InChIInChI=1S/C23H19N3O7/c1-11(2)12-6-7-13-17(10-12)33-23(29)14-4-3-5-15(26(30)31)19(14)20(27)22(13,23)25-21(28)16-8-9-18(24)32-16/h3-11,29H,24H2,1-2H3,(H,25,28)
InChIKeyCNZXUFJRYMVNMN-UHFFFAOYSA-N
XLogP2.95
TPSA157.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
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
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-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
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
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-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
CID 86716975
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide
CID 71487807
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide?
The IUPAC name of 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) is 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide.
What is the SMILES notation for 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide?
The canonical SMILES for 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)c1ccc(N)o1.
What is the InChIKey of 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide?
The InChIKey is CNZXUFJRYMVNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c1-11(2)12-6-7-13-17(10-12)33-23(29)14-4-3-5-15(26(30)31)19(14)20(27)22(13,23)25-21(28)16-8-9-18(24)32-16/h3-11,29H,24H2,1-2H3,(H,25,28).
What are the key properties of 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide?
5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide has a molecular weight of 449.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide is sourced from PubChem (CID 86716982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).