3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione

C21H19NO3 — CID 71416406

IUPAC3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione
SMILESCCOc1cc(C)c2c3c(n(CC)c2c1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H19NO3/c1-4-22-16-11-13(25-5-2)10-12(3)17(16)18-19(22)21(24)15-9-7-6-8-14(15)20(18)23/h6-11H,4-5H2,1-3H3
InChIKeyCQMONLKAUCEEQY-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.14
Rot. Bonds3

About 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione

3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione (PubChem CID 71416406) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione.

Molecular Properties

Compound Name3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione
PubChem CID71416406
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione
SMILESCCOc1cc(C)c2c3c(n(CC)c2c1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H19NO3/c1-4-22-16-11-13(25-5-2)10-12(3)17(16)18-19(22)21(24)15-9-7-6-8-14(15)20(18)23/h6-11H,4-5H2,1-3H3
InChIKeyCQMONLKAUCEEQY-UHFFFAOYSA-N
XLogP4.14
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione?
The IUPAC name of 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione (CID 71416406) is 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione.
What is the SMILES notation for 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione?
The canonical SMILES for 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione is CCOc1cc(C)c2c3c(n(CC)c2c1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione?
The InChIKey is CQMONLKAUCEEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-4-22-16-11-13(25-5-2)10-12(3)17(16)18-19(22)21(24)15-9-7-6-8-14(15)20(18)23/h6-11H,4-5H2,1-3H3.
What are the key properties of 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione?
3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione has a molecular weight of 333.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione is sourced from PubChem (CID 71416406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).