[3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate

C38H46FN3O5 — CID 156736685

About [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 156736685) has the molecular formula C38H46FN3O5 and a molecular weight of 643.80 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 156736685
• Molecular Formula: C38H46FN3O5
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.34
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2ccccc2CCOC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)N4CCCCN4)c3)cc(F)c21
• InChI: InChI=1S/C38H46FN3O5/c1-5-41-36(31-11-7-6-10-27(31)14-17-46-4)33(23-38(2,3)24-47-25-43)32-21-29(22-34(39)37(32)41)28-18-26(19-30(44)20-28)12-13-35(45)42-16-9-8-15-40-42/h6-7,10-11,18-22,25,40,44H,5,8-9,12-17,23-24H2,1-4H3
• InChIKey: UHZXPGSSSBLUDS-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 156736685) is [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2ccccc2CCOC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)N4CCCCN4)c3)cc(F)c21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is UHZXPGSSSBLUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN3O5/c1-5-41-36(31-11-7-6-10-27(31)14-17-46-4)33(23-38(2,3)24-47-25-43)32-21-29(22-34(39)37(32)41)28-18-26(19-30(44)20-28)12-13-35(45)42-16-9-8-15-40-42/h6-7,10-11,18-22,25,40,44H,5,8-9,12-17,23-24H2,1-4H3.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 643.80 g/mol, XLogP of 6.83, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-7-fluoro-2-[2-(2-methoxyethyl)phenyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 156736685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).