(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

C23H19N3O4 — CID 55482263

IUPAC(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3cn4ccccc4c3C#N)cc2C1=O
InChIInChI=1S/C23H19N3O4/c1-2-3-10-26-21(27)17-8-7-15(11-18(17)22(26)28)23(29)30-14-16-13-25-9-5-4-6-20(25)19(16)12-24/h4-9,11,13H,2-3,10,14H2,1H3
InChIKeyZFJKROKQBONSSW-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.56
Rot. Bonds6

About (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55482263) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55482263
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3cn4ccccc4c3C#N)cc2C1=O
InChIInChI=1S/C23H19N3O4/c1-2-3-10-26-21(27)17-8-7-15(11-18(17)22(26)28)23(29)30-14-16-13-25-9-5-4-6-20(25)19(16)12-24/h4-9,11,13H,2-3,10,14H2,1H3
InChIKeyZFJKROKQBONSSW-UHFFFAOYSA-N
XLogP3.56
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2617107
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55512414
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42979572
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730421
(1-cyanoindolizin-2-yl)methyl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 16617055
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 16616468
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8764374

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 55482263) is (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCc3cn4ccccc4c3C#N)cc2C1=O.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZFJKROKQBONSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-2-3-10-26-21(27)17-8-7-15(11-18(17)22(26)28)23(29)30-14-16-13-25-9-5-4-6-20(25)19(16)12-24/h4-9,11,13H,2-3,10,14H2,1H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55482263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).