3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione

C36H37N5O3Si — CID 58719773

IUPAC3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione
SMILESCC(C)(C)[Si](OCCCn1cc(C2=C(c3cc4n(n3)CCC4)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37N5O3Si/c1-36(2,3)45(26-14-6-4-7-15-26,27-16-8-5-9-17-27)44-22-12-20-40-24-29(28-18-10-19-37-33(28)40)31-32(35(43)38-34(31)42)30-23-25-13-11-21-41(25)39-30/h4-10,14-19,23-24H,11-13,20-22H2,1-3H3,(H,38,42,43)
InChIKeyKJEFDEDMSDVVJQ-UHFFFAOYSA-N
MW615.81 g/mol
LogP4.71
Rot. Bonds9

About 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione (PubChem CID 58719773) has the molecular formula C36H37N5O3Si and a molecular weight of 615.81 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione
PubChem CID58719773
Molecular FormulaC36H37N5O3Si
Molecular Weight615.81 g/mol
Exact Mass615.27
IUPAC Name3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione
SMILESCC(C)(C)[Si](OCCCn1cc(C2=C(c3cc4n(n3)CCC4)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37N5O3Si/c1-36(2,3)45(26-14-6-4-7-15-26,27-16-8-5-9-17-27)44-22-12-20-40-24-29(28-18-10-19-37-33(28)40)31-32(35(43)38-34(31)42)30-23-25-13-11-21-41(25)39-30/h4-10,14-19,23-24H,11-13,20-22H2,1-3H3,(H,38,42,43)
InChIKeyKJEFDEDMSDVVJQ-UHFFFAOYSA-N
XLogP4.71
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione (CID 58719773) is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione is CC(C)(C)[Si](OCCCn1cc(C2=C(c3cc4n(n3)CCC4)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione?
The InChIKey is KJEFDEDMSDVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3Si/c1-36(2,3)45(26-14-6-4-7-15-26,27-16-8-5-9-17-27)44-22-12-20-40-24-29(28-18-10-19-37-33(28)40)31-32(35(43)38-34(31)42)30-23-25-13-11-21-41(25)39-30/h4-10,14-19,23-24H,11-13,20-22H2,1-3H3,(H,38,42,43).
What are the key properties of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione?
3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione has a molecular weight of 615.81 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58719773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).