1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione

C15H11NO3 — CID 13177326

IUPAC1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione
SMILESCC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O
InChIInChI=1S/C15H11NO3/c1-7-11(8(2)17)12-9-5-3-4-6-10(9)14(18)15(19)13(12)16-7/h3-6,16H,1-2H3
InChIKeyFKQKXZIOUAQWKC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.57
Rot. Bonds1

About 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione

1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione (PubChem CID 13177326) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione.

Molecular Properties

Compound Name1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione
PubChem CID13177326
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione
SMILESCC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O
InChIInChI=1S/C15H11NO3/c1-7-11(8(2)17)12-9-5-3-4-6-10(9)14(18)15(19)13(12)16-7/h3-6,16H,1-2H3
InChIKeyFKQKXZIOUAQWKC-UHFFFAOYSA-N
XLogP2.57
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid
CID 139827312
7H-benzo[c]carbazole-5,6-dione
CID 11207363
1-[2-methyl-4-(methylamino)-5-phenyl-1H-pyrrol-3-yl]ethanone
CID 3028306
3-acetyl-2-methyl-4-phenylindeno[1,2-b]pyridin-5-one
CID 949215
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 15417168
1-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(2-hydroxyphenyl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 71680203
5-(2-hydroxyphenyl)-6-methyl-1H-pyridin-2-one
CID 19874456
phenanthrene-9,10-dione
CID 6763
ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 10710625
16-(4-acetylphenyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,14-dione
CID 122226298

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione?
The IUPAC name of 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione (CID 13177326) is 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione.
What is the SMILES notation for 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione?
The canonical SMILES for 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione is CC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O.
What is the InChIKey of 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione?
The InChIKey is FKQKXZIOUAQWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-7-11(8(2)17)12-9-5-3-4-6-10(9)14(18)15(19)13(12)16-7/h3-6,16H,1-2H3.
What are the key properties of 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione?
1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione has a molecular weight of 253.26 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione is sourced from PubChem (CID 13177326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).