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

C28H25FN4O3 — CID 71008484

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccccc54)c3CO)ncc2c1
InChIInChI=1S/C28H25FN4O3/c1-28(2,3)17-11-16-13-31-33(27(36)25(16)21(29)12-17)24-10-6-9-23(20(24)15-34)32-14-19(26(30)35)18-7-4-5-8-22(18)32/h4-14,34H,15H2,1-3H3,(H2,30,35)
InChIKeyOZJZIGMUOOULRY-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.36
Rot. Bonds4

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide (PubChem CID 71008484) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide
PubChem CID71008484
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccccc54)c3CO)ncc2c1
InChIInChI=1S/C28H25FN4O3/c1-28(2,3)17-11-16-13-31-33(27(36)25(16)21(29)12-17)24-10-6-9-23(20(24)15-34)32-14-19(26(30)35)18-7-4-5-8-22(18)32/h4-14,34H,15H2,1-3H3,(H2,30,35)
InChIKeyOZJZIGMUOOULRY-UHFFFAOYSA-N
XLogP4.36
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
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-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide (CID 71008484) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccccc54)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide?
The InChIKey is OZJZIGMUOOULRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-28(2,3)17-11-16-13-31-33(27(36)25(16)21(29)12-17)24-10-6-9-23(20(24)15-34)32-14-19(26(30)35)18-7-4-5-8-22(18)32/h4-14,34H,15H2,1-3H3,(H2,30,35).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 71008484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).