2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one

C25H19F2N3O2 — CID 58240876

IUPAC2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one
SMILESCC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1F
InChIInChI=1S/C25H19F2N3O2/c1-13-7-18-22(10-19(13)26)30(12-16-8-15-11-28-29-21(15)9-20(16)27)25(14(2)31)24(18)17-5-3-4-6-23(17)32/h3-5,7-11H,6,12H2,1-2H3,(H,28,29)
InChIKeyANWPDFJTLAFYBQ-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.27
Rot. Bonds4

About 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one

2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one (PubChem CID 58240876) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one
PubChem CID58240876
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one
SMILESCC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1F
InChIInChI=1S/C25H19F2N3O2/c1-13-7-18-22(10-19(13)26)30(12-16-8-15-11-28-29-21(15)9-20(16)27)25(14(2)31)24(18)17-5-3-4-6-23(17)32/h3-5,7-11H,6,12H2,1-2H3,(H,28,29)
InChIKeyANWPDFJTLAFYBQ-UHFFFAOYSA-N
XLogP5.27
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 9934283
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506360
Maleimide derivative, 4
CID 22592015
(1H-Indazol-3-yl)(2-{[(1H-indazol-5-yl)methyl]amino}phenyl)methanone
CID 44577740
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-methyl-1H-indol-3-yl)methanone
CID 44577943
(2-((1H-indazol-6-yl)methylamino)phenyl)(7-methyl-1H-indol-3-yl)methanone
CID 44577985
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-fluoro-1H-indol-3-yl)methanone
CID 44577987
(2-((1H-indazol-6-yl)methylamino)phenyl)(6-fluoro-1H-indol-3-yl)methanone
CID 44577988
1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 52933949
2-(6-fluoro-1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 54771575
1-[(4-Fluorophenyl)methyl]-3-(1-propylindol-3-yl)pyrazole-5-carbohydrazide
CID 56649530

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one (CID 58240876) is 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one is CC(=O)c1c(C2=CC=CCC2=O)c2cc(C)c(F)cc2n1Cc1cc2cn[nH]c2cc1F.
What is the InChIKey of 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is ANWPDFJTLAFYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c1-13-7-18-22(10-19(13)26)30(12-16-8-15-11-28-29-21(15)9-20(16)27)25(14(2)31)24(18)17-5-3-4-6-23(17)32/h3-5,7-11H,6,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one?
2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 431.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 58240876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).