methyl 6-cyano-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

C25H22N4O6 — CID 10766889

IUPACmethyl 6-cyano-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(c3cc(C#N)ccc31)CC1C(=O)N(CCCCN3C(=O)C=CC3=O)C(=O)C1C2
InChIInChI=1S/C25H22N4O6/c1-35-25(34)29-19-5-4-14(13-26)10-15(19)16-11-17-18(12-20(16)29)24(33)28(23(17)32)9-3-2-8-27-21(30)6-7-22(27)31/h4-7,10,17-18H,2-3,8-9,11-12H2,1H3
InChIKeyMPPXLMARCJYUMA-UHFFFAOYSA-N
MW474.47 g/mol
LogP1.53
Rot. Bonds5

About methyl 6-cyano-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

methyl 6-cyano-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (PubChem CID 10766889) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is methyl 6-cyano-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 6-cyano-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
PubChem CID10766889
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Namemethyl 6-cyano-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(c3cc(C#N)ccc31)CC1C(=O)N(CCCCN3C(=O)C=CC3=O)C(=O)C1C2
InChIInChI=1S/C25H22N4O6/c1-35-25(34)29-19-5-4-14(13-26)10-15(19)16-11-17-18(12-20(16)29)24(33)28(23(17)32)9-3-2-8-27-21(30)6-7-22(27)31/h4-7,10,17-18H,2-3,8-9,11-12H2,1H3
InChIKeyMPPXLMARCJYUMA-UHFFFAOYSA-N
XLogP1.53
TPSA129.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-cyano-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-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 6-cyano-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (CID 10766889) is methyl 6-cyano-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 6-cyano-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 6-cyano-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(c3cc(C#N)ccc31)CC1C(=O)N(CCCCN3C(=O)C=CC3=O)C(=O)C1C2.
What is the InChIKey of methyl 6-cyano-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 MPPXLMARCJYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-35-25(34)29-19-5-4-14(13-26)10-15(19)16-11-17-18(12-20(16)29)24(33)28(23(17)32)9-3-2-8-27-21(30)6-7-22(27)31/h4-7,10,17-18H,2-3,8-9,11-12H2,1H3.
What are the key properties of methyl 6-cyano-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
methyl 6-cyano-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 474.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-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 10766889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).