methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

C24H23N3O6 — CID 10671199

IUPACmethyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CC1C(=O)N(CCCCN3C(=O)C=CC3=O)C(=O)C1C2
InChIInChI=1S/C24H23N3O6/c1-33-24(32)27-18-7-3-2-6-14(18)15-12-16-17(13-19(15)27)23(31)26(22(16)30)11-5-4-10-25-20(28)8-9-21(25)29/h2-3,6-9,16-17H,4-5,10-13H2,1H3
InChIKeyDJUSIRMASJGKEK-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (PubChem CID 10671199) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
PubChem CID10671199
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Namemethyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
SMILESCOC(=O)n1c2c(c3ccccc31)CC1C(=O)N(CCCCN3C(=O)C=CC3=O)C(=O)C1C2
InChIInChI=1S/C24H23N3O6/c1-33-24(32)27-18-7-3-2-6-14(18)15-12-16-17(13-19(15)27)23(31)26(22(16)30)11-5-4-10-25-20(28)8-9-21(25)29/h2-3,6-9,16-17H,4-5,10-13H2,1H3
InChIKeyDJUSIRMASJGKEK-UHFFFAOYSA-N
XLogP1.66
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The IUPAC name of methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (CID 10671199) is methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The canonical SMILES for methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate is COC(=O)n1c2c(c3ccccc31)CC1C(=O)N(CCCCN3C(=O)C=CC3=O)C(=O)C1C2.
What is the InChIKey of methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The InChIKey is DJUSIRMASJGKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-33-24(32)27-18-7-3-2-6-14(18)15-12-16-17(13-19(15)27)23(31)26(22(16)30)11-5-4-10-25-20(28)8-9-21(25)29/h2-3,6-9,16-17H,4-5,10-13H2,1H3.
What are the key properties of methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate is sourced from PubChem (CID 10671199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).