1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione

C23H17FN2O6 — CID 10574918

IUPAC1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H17FN2O6/c1-13-18(12-32-17-9-7-16(8-10-17)26(29)30)21-22(19(27)11-20(31-2)23(21)28)25(13)15-5-3-14(24)4-6-15/h3-11H,12H2,1-2H3
InChIKeyWWVZKMWCIWBDOX-UHFFFAOYSA-N
MW436.40 g/mol
LogP4.32
Rot. Bonds6

About 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione

1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione (PubChem CID 10574918) has the molecular formula C23H17FN2O6 and a molecular weight of 436.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
PubChem CID10574918
Molecular FormulaC23H17FN2O6
Molecular Weight436.40 g/mol
Exact Mass436.11
IUPAC Name1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H17FN2O6/c1-13-18(12-32-17-9-7-16(8-10-17)26(29)30)21-22(19(27)11-20(31-2)23(21)28)25(13)15-5-3-14(24)4-6-15/h3-11H,12H2,1-2H3
InChIKeyWWVZKMWCIWBDOX-UHFFFAOYSA-N
XLogP4.32
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The IUPAC name of 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione (CID 10574918) is 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The canonical SMILES for 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione is COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2-c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The InChIKey is WWVZKMWCIWBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O6/c1-13-18(12-32-17-9-7-16(8-10-17)26(29)30)21-22(19(27)11-20(31-2)23(21)28)25(13)15-5-3-14(24)4-6-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione has a molecular weight of 436.40 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methoxy-2-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione is sourced from PubChem (CID 10574918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).