[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate

C18H15F3N2O6S — CID 163258938

IUPAC[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cc(OS(=O)(=O)C(F)(F)F)cc3cccc1c23
InChIInChI=1S/C18H15F3N2O6S/c1-10(5-6-15(25)22-9-24)23-14-4-2-3-11-7-12(8-13(16(11)14)17(23)26)29-30(27,28)18(19,20)21/h2-4,7-10H,5-6H2,1H3,(H,22,24,25)
InChIKeyYFGNRDVECKKESQ-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.47
Rot. Bonds7

About [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate

[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate (PubChem CID 163258938) has the molecular formula C18H15F3N2O6S and a molecular weight of 444.39 g/mol. Its IUPAC name is [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate
PubChem CID163258938
Molecular FormulaC18H15F3N2O6S
Molecular Weight444.39 g/mol
Exact Mass444.06
IUPAC Name[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cc(OS(=O)(=O)C(F)(F)F)cc3cccc1c23
InChIInChI=1S/C18H15F3N2O6S/c1-10(5-6-15(25)22-9-24)23-14-4-2-3-11-7-12(8-13(16(11)14)17(23)26)29-30(27,28)18(19,20)21/h2-4,7-10H,5-6H2,1H3,(H,22,24,25)
InChIKeyYFGNRDVECKKESQ-UHFFFAOYSA-N
XLogP2.47
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
CID 156802752
N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
N-formyl-4-(3-methyl-4-methylidene-2-oxoindol-1-yl)pentanamide
CID 167469919
4-(1,3-dioxo-5-propan-2-ylisoindol-2-yl)-N-formylpentanamide
CID 154684223
[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate
CID 155207775
N-formyl-4-[2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-ylamino)benzo[cd]indol-1-yl]pentanamide
CID 155710612
(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) trifluoromethanesulfonate
CID 15896246
N-formyl-4-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]pentanamide
CID 170097464
[(2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)propyl] trifluoromethanesulfonate
CID 102009371
4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
CID 145256251
4-(7-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide;2,2,4-trimethylpentanoic acid
CID 170590672
1-butan-2-ylbenzo[cd]indol-2-one
CID 155006053

Frequently Asked Questions

What is the IUPAC name of [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate (CID 163258938) is [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate is CC(CCC(=O)NC=O)N1C(=O)c2cc(OS(=O)(=O)C(F)(F)F)cc3cccc1c23.
What is the InChIKey of [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate?
The InChIKey is YFGNRDVECKKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6S/c1-10(5-6-15(25)22-9-24)23-14-4-2-3-11-7-12(8-13(16(11)14)17(23)26)29-30(27,28)18(19,20)21/h2-4,7-10H,5-6H2,1H3,(H,22,24,25).
What are the key properties of [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate?
[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate has a molecular weight of 444.39 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 163258938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).