[5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone

C36H36F3N3O4 — CID 134449691

About [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone

[5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone (PubChem CID 134449691) has the molecular formula C36H36F3N3O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone
• PubChem CID: 134449691
• Molecular Formula: C36H36F3N3O4
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.27
• IUPAC Name: [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone
• SMILES: Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(C4CCCCC(O)CC4)cc3[nH]2)c1C
• InChI: InChI=1S/C36H36F3N3O4/c1-21-15-26(46-33-10-6-5-9-29(33)37)13-14-32(21)42-22(2)28(19-40-42)36(44)31-16-24-17-34(45-20-35(38)39)27(18-30(24)41-31)23-7-3-4-8-25(43)12-11-23/h5-6,9-10,13-19,23,25,35,41,43H,3-4,7-8,11-12,20H2,1-2H3
• InChIKey: NOJBVGIVLKNJAQ-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone?

The IUPAC name of [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone (CID 134449691) is [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone.

What is the SMILES notation for [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone?

The canonical SMILES for [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(C4CCCCC(O)CC4)cc3[nH]2)c1C.

What is the InChIKey of [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone?

The InChIKey is NOJBVGIVLKNJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O4/c1-21-15-26(46-33-10-6-5-9-29(33)37)13-14-32(21)42-22(2)28(19-40-42)36(44)31-16-24-17-34(45-20-35(38)39)27(18-30(24)41-31)23-7-3-4-8-25(43)12-11-23/h5-6,9-10,13-19,23,25,35,41,43H,3-4,7-8,11-12,20H2,1-2H3.

What are the key properties of [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone?

[5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone has a molecular weight of 631.70 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,2-difluoroethoxy)-6-(4-hydroxycyclooctyl)-1H-indol-2-yl]-[1-[4-(2-fluorophenoxy)-2-methylphenyl]-5-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 134449691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).