ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate

C21H15NO6 — CID 2749331

IUPACethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2c(ccc3c2C(=O)c2ccccc2C3=O)N1C(C)=O
InChIInChI=1S/C21H15NO6/c1-3-28-21(27)17-20(26)16-14(22(17)10(2)23)9-8-13-15(16)19(25)12-7-5-4-6-11(12)18(13)24/h4-9,17H,3H2,1-2H3
InChIKeyJZEWSRKCCZNWLH-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.94
Rot. Bonds2

About ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate

ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate (PubChem CID 2749331) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate
PubChem CID2749331
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Nameethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate
SMILESCCOC(=O)C1C(=O)c2c(ccc3c2C(=O)c2ccccc2C3=O)N1C(C)=O
InChIInChI=1S/C21H15NO6/c1-3-28-21(27)17-20(26)16-14(22(17)10(2)23)9-8-13-15(16)19(25)12-7-5-4-6-11(12)18(13)24/h4-9,17H,3H2,1-2H3
InChIKeyJZEWSRKCCZNWLH-UHFFFAOYSA-N
XLogP1.94
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate?
The IUPAC name of ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate (CID 2749331) is ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate?
The canonical SMILES for ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate is CCOC(=O)C1C(=O)c2c(ccc3c2C(=O)c2ccccc2C3=O)N1C(C)=O.
What is the InChIKey of ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate?
The InChIKey is JZEWSRKCCZNWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-3-28-21(27)17-20(26)16-14(22(17)10(2)23)9-8-13-15(16)19(25)12-7-5-4-6-11(12)18(13)24/h4-9,17H,3H2,1-2H3.
What are the key properties of ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate?
ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-1,6,11-trioxo-2H-naphtho[2,3-e]indole-2-carboxylate is sourced from PubChem (CID 2749331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).