1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile

C28H23FN4O2 — CID 71036633

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile (PubChem CID 71036633) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile
• PubChem CID: 71036633
• Molecular Formula: C28H23FN4O2
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.18
• IUPAC Name: 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile
• SMILES: CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccccc54)c3CO)ncc2c1
• InChI: InChI=1S/C28H23FN4O2/c1-28(2,3)19-11-17-14-31-33(27(35)26(17)22(29)12-19)25-10-6-9-24(21(25)16-34)32-15-18(13-30)20-7-4-5-8-23(20)32/h4-12,14-15,34H,16H2,1-3H3
• InChIKey: BDOGENCSDIXHQR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile?

The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile (CID 71036633) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile.

What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile?

The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccccc54)c3CO)ncc2c1.

What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile?

The InChIKey is BDOGENCSDIXHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-28(2,3)19-11-17-14-31-33(27(35)26(17)22(29)12-19)25-10-6-9-24(21(25)16-34)32-15-18(13-30)20-7-4-5-8-23(20)32/h4-12,14-15,34H,16H2,1-3H3.

What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile?

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile has a molecular weight of 466.52 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 71036633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).