butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate

C31H36N4O8 — CID 130407380

IUPACbutyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2cc3cc(OCC(ON4C(=O)c5ccccc5C4=O)C(=O)OC(C)(C)C)ccc3n2)C1
InChIInChI=1S/C31H36N4O8/c1-5-6-15-40-30(39)33-14-13-21(18-33)34-17-20-16-22(11-12-25(20)32-34)41-19-26(29(38)42-31(2,3)4)43-35-27(36)23-9-7-8-10-24(23)28(35)37/h7-12,16-17,21,26H,5-6,13-15,18-19H2,1-4H3
InChIKeyXJZPREOVRJLFGH-UHFFFAOYSA-N
MW592.65 g/mol
LogP4.54
Rot. Bonds10

About butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate

butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130407380) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID130407380
Molecular FormulaC31H36N4O8
Molecular Weight592.65 g/mol
Exact Mass592.25
IUPAC Namebutyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2cc3cc(OCC(ON4C(=O)c5ccccc5C4=O)C(=O)OC(C)(C)C)ccc3n2)C1
InChIInChI=1S/C31H36N4O8/c1-5-6-15-40-30(39)33-14-13-21(18-33)34-17-20-16-22(11-12-25(20)32-34)41-19-26(29(38)42-31(2,3)4)43-35-27(36)23-9-7-8-10-24(23)28(35)37/h7-12,16-17,21,26H,5-6,13-15,18-19H2,1-4H3
InChIKeyXJZPREOVRJLFGH-UHFFFAOYSA-N
XLogP4.54
TPSA129.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate (CID 130407380) is butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(n2cc3cc(OCC(ON4C(=O)c5ccccc5C4=O)C(=O)OC(C)(C)C)ccc3n2)C1.
What is the InChIKey of butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XJZPREOVRJLFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8/c1-5-6-15-40-30(39)33-14-13-21(18-33)34-17-20-16-22(11-12-25(20)32-34)41-19-26(29(38)42-31(2,3)4)43-35-27(36)23-9-7-8-10-24(23)28(35)37/h7-12,16-17,21,26H,5-6,13-15,18-19H2,1-4H3.
What are the key properties of butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate?
butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[5-[2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]indazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130407380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).