ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate

C22H17NO4 — CID 15417168

IUPACethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)[nH]c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO4/c1-2-27-22(26)17-16(12-13-8-4-3-5-9-13)23-19-18(17)20(24)14-10-6-7-11-15(14)21(19)25/h3-11,23H,2,12H2,1H3
InChIKeyQTILZFGQZOHVOQ-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.56
Rot. Bonds4

About ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate

ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate (PubChem CID 15417168) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
PubChem CID15417168
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)[nH]c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17NO4/c1-2-27-22(26)17-16(12-13-8-4-3-5-9-13)23-19-18(17)20(24)14-10-6-7-11-15(14)21(19)25/h3-11,23H,2,12H2,1H3
InChIKeyQTILZFGQZOHVOQ-UHFFFAOYSA-N
XLogP3.56
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 10710625
1,3-dibenzyl-2H-benzo[f]isoindole-4,9-dione
CID 15466853
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
CID 899336
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate
CID 11129045
ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
CID 10455426
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
diethyl 6-benzyl-4-phenylpyridine-2,5-dicarboxylate
CID 102202429
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
The IUPAC name of ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate (CID 15417168) is ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate is CCOC(=O)c1c(Cc2ccccc2)[nH]c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
The InChIKey is QTILZFGQZOHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-2-27-22(26)17-16(12-13-8-4-3-5-9-13)23-19-18(17)20(24)14-10-6-7-11-15(14)21(19)25/h3-11,23H,2,12H2,1H3.
What are the key properties of ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate is sourced from PubChem (CID 15417168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).