1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione

C19H19NO3 — CID 101075588

IUPAC1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione
SMILESCCC(=O)c1c2c(n(CC)c1CC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO3/c1-4-13-15(14(21)5-2)16-17(20(13)6-3)19(23)12-10-8-7-9-11(12)18(16)22/h7-10H,4-6H2,1-3H3
InChIKeyMOQYXQLEAJZHKC-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.44
Rot. Bonds4

About 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione

1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione (PubChem CID 101075588) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione.

Molecular Properties

Compound Name1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione
PubChem CID101075588
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione
SMILESCCC(=O)c1c2c(n(CC)c1CC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO3/c1-4-13-15(14(21)5-2)16-17(20(13)6-3)19(23)12-10-8-7-9-11(12)18(16)22/h7-10H,4-6H2,1-3H3
InChIKeyMOQYXQLEAJZHKC-UHFFFAOYSA-N
XLogP3.44
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.44
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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Related Compounds

12-acetyl-2-ethylnaphtho[2,3-b]indolizine-6,11-dione
CID 7728366
3-ethyl-2-methyl-1-(4-methylphenyl)indeno[2,1-b]pyrrol-4-one
CID 122228488
2-methyl-3-(3-methylbutanoyl)-1-phenylbenzo[f]indole-4,9-dione
CID 71416396
methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate
CID 10828978
3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione
CID 71416406
propyl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 102335805
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
anthracene-9,10-dione;propane
CID 162068050
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
12-(4-chlorobenzoyl)-1-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,12,14,16,18,20-nonaene-3,10-dione
CID 57333331
(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
CID 18175784

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione?
The IUPAC name of 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione (CID 101075588) is 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione.
What is the SMILES notation for 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione?
The canonical SMILES for 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione is CCC(=O)c1c2c(n(CC)c1CC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione?
The InChIKey is MOQYXQLEAJZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-13-15(14(21)5-2)16-17(20(13)6-3)19(23)12-10-8-7-9-11(12)18(16)22/h7-10H,4-6H2,1-3H3.
What are the key properties of 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione?
1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione has a molecular weight of 309.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione is sourced from PubChem (CID 101075588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).