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

C28H23FN4O2 — CID 71036633

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccccc54)c3CO)ncc2c1
InChIInChI=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
InChIKeyBDOGENCSDIXHQR-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.13
Rot. Bonds3

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 Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile
PubChem CID71036633
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccccc54)c3CO)ncc2c1
InChIInChI=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
InChIKeyBDOGENCSDIXHQR-UHFFFAOYSA-N
XLogP5.13
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).