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

C25H22N2O6 — CID 10742015

IUPAC1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
SMILESCCc1c(COc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccc1)C(=O)C=C(OC)C2=O
InChIInChI=1S/C25H22N2O6/c1-3-20-19(15-33-18-11-9-17(10-12-18)27(30)31)23-24(21(28)13-22(32-2)25(23)29)26(20)14-16-7-5-4-6-8-16/h4-13H,3,14-15H2,1-2H3
InChIKeyHAEJCGOZIBMJEG-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.50
Rot. Bonds8

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

1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione (PubChem CID 10742015) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione.

Molecular Properties

Compound Name1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
PubChem CID10742015
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
SMILESCCc1c(COc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccc1)C(=O)C=C(OC)C2=O
InChIInChI=1S/C25H22N2O6/c1-3-20-19(15-33-18-11-9-17(10-12-18)27(30)31)23-24(21(28)13-22(32-2)25(23)29)26(20)14-16-7-5-4-6-8-16/h4-13H,3,14-15H2,1-2H3
InChIKeyHAEJCGOZIBMJEG-UHFFFAOYSA-N
XLogP4.50
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.50
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-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The IUPAC name of 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione (CID 10742015) is 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione.
What is the SMILES notation for 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The canonical SMILES for 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione is CCc1c(COc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccc1)C(=O)C=C(OC)C2=O.
What is the InChIKey of 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
The InChIKey is HAEJCGOZIBMJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-3-20-19(15-33-18-11-9-17(10-12-18)27(30)31)23-24(21(28)13-22(32-2)25(23)29)26(20)14-16-7-5-4-6-8-16/h4-13H,3,14-15H2,1-2H3.
What are the key properties of 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione?
1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione has a molecular weight of 446.46 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethyl-5-methoxy-3-[(4-nitrophenoxy)methyl]indole-4,7-dione is sourced from PubChem (CID 10742015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).