5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione

C24H20N2O6 — CID 10574750

IUPAC5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione
SMILESCOC1=C(C)C(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2-c2ccccc2)C1=O
InChIInChI=1S/C24H20N2O6/c1-14-22(27)21-20(23(28)24(14)31-3)19(15(2)25(21)16-7-5-4-6-8-16)13-32-18-11-9-17(10-12-18)26(29)30/h4-12H,13H2,1-3H3
InChIKeyLDNMAFCAIWBLBZ-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.57
Rot. Bonds6

About 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione

5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione (PubChem CID 10574750) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione.

Molecular Properties

Compound Name5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione
PubChem CID10574750
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione
SMILESCOC1=C(C)C(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2-c2ccccc2)C1=O
InChIInChI=1S/C24H20N2O6/c1-14-22(27)21-20(23(28)24(14)31-3)19(15(2)25(21)16-7-5-4-6-8-16)13-32-18-11-9-17(10-12-18)26(29)30/h4-12H,13H2,1-3H3
InChIKeyLDNMAFCAIWBLBZ-UHFFFAOYSA-N
XLogP4.57
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.57
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 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione?
The IUPAC name of 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione (CID 10574750) is 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione.
What is the SMILES notation for 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione?
The canonical SMILES for 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione is COC1=C(C)C(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n2-c2ccccc2)C1=O.
What is the InChIKey of 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione?
The InChIKey is LDNMAFCAIWBLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-14-22(27)21-20(23(28)24(14)31-3)19(15(2)25(21)16-7-5-4-6-8-16)13-32-18-11-9-17(10-12-18)26(29)30/h4-12H,13H2,1-3H3.
What are the key properties of 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione?
5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione has a molecular weight of 432.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,6-dimethyl-3-[(4-nitrophenoxy)methyl]-1-phenylindole-4,7-dione is sourced from PubChem (CID 10574750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).