tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate

C36H36N6O5 — CID 72708858

IUPACtert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C36H36N6O5/c1-36(2,3)47-35(45)40-23-27(25-13-7-8-15-28(25)40)29-30(34(44)42(33(29)43)24-11-5-4-6-12-24)31-26-14-9-16-37-32(26)41(38-31)18-10-17-39-19-21-46-22-20-39/h4-9,11-16,23H,10,17-22H2,1-3H3
InChIKeyFQJZONDLTMSMLT-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.38
Rot. Bonds7

About tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate

tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate (PubChem CID 72708858) has the molecular formula C36H36N6O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate
PubChem CID72708858
Molecular FormulaC36H36N6O5
Molecular Weight632.72 g/mol
Exact Mass632.27
IUPAC Nametert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C36H36N6O5/c1-36(2,3)47-35(45)40-23-27(25-13-7-8-15-28(25)40)29-30(34(44)42(33(29)43)24-11-5-4-6-12-24)31-26-14-9-16-37-32(26)41(38-31)18-10-17-39-19-21-46-22-20-39/h4-9,11-16,23H,10,17-22H2,1-3H3
InChIKeyFQJZONDLTMSMLT-UHFFFAOYSA-N
XLogP5.38
TPSA111.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate (CID 72708858) is tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate?
The InChIKey is FQJZONDLTMSMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O5/c1-36(2,3)47-35(45)40-23-27(25-13-7-8-15-28(25)40)29-30(34(44)42(33(29)43)24-11-5-4-6-12-24)31-26-14-9-16-37-32(26)41(38-31)18-10-17-39-19-21-46-22-20-39/h4-9,11-16,23H,10,17-22H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate?
tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate has a molecular weight of 632.72 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-2,5-dioxo-1-phenylpyrrol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 72708858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).