[3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate

C39H52N4O4 — CID 171517035

About [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate

[3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 171517035) has the molecular formula C39H52N4O4 and a molecular weight of 640.87 g/mol. Its IUPAC name is [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 171517035
• Molecular Formula: C39H52N4O4
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.40
• IUPAC Name: [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCC(C)c1ncccc1C1C(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(C=O)CN4CCCCN4)c3)ccc2N1CC
• InChI: InChI=1S/C39H52N4O4/c1-6-27(3)37-33(11-10-14-40-37)38-35(22-39(4,5)25-47-26-45)34-21-30(12-13-36(34)43(38)7-2)31-18-28(19-32(46)20-31)17-29(24-44)23-42-16-9-8-15-41-42/h10-14,18-21,24,26-27,29,35,38,41,46H,6-9,15-17,22-23,25H2,1-5H3
• InChIKey: UQBHHNHRWYPURP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate (CID 171517035) is [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate is CCC(C)c1ncccc1C1C(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(C=O)CN4CCCCN4)c3)ccc2N1CC.

What is the InChIKey of [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is UQBHHNHRWYPURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O4/c1-6-27(3)37-33(11-10-14-40-37)38-35(22-39(4,5)25-47-26-45)34-21-30(12-13-36(34)43(38)7-2)31-18-28(19-32(46)20-31)17-29(24-44)23-42-16-9-8-15-41-42/h10-14,18-21,24,26-27,29,35,38,41,46H,6-9,15-17,22-23,25H2,1-5H3.

What are the key properties of [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

[3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 640.87 g/mol, XLogP of 7.18, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 171517035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).