1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one

C22H19FN4O — CID 135280443

IUPAC1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cc(F)c3cc(-c4c(C)ccc5[nH]ncc45)ccc32)C1
InChIInChI=1S/C22H19FN4O/c1-3-21(28)26-10-15(11-26)27-12-18(23)16-8-14(5-7-20(16)27)22-13(2)4-6-19-17(22)9-24-25-19/h3-9,12,15H,1,10-11H2,2H3,(H,24,25)
InChIKeyDEQVUKIBUXCGIR-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.20
Rot. Bonds3

About 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135280443) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135280443
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cc(F)c3cc(-c4c(C)ccc5[nH]ncc45)ccc32)C1
InChIInChI=1S/C22H19FN4O/c1-3-21(28)26-10-15(11-26)27-12-18(23)16-8-14(5-7-20(16)27)22-13(2)4-6-19-17(22)9-24-25-19/h3-9,12,15H,1,10-11H2,2H3,(H,24,25)
InChIKeyDEQVUKIBUXCGIR-UHFFFAOYSA-N
XLogP4.20
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(5-methyl-1H-indazol-4-yl)indol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280527
N-methyl-4-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)amino]benzamide
CID 142320809
2-[7-(5-methyl-1H-indazol-4-yl)-2-oxo-3-(1-prop-2-enoylazetidin-3-yl)-4H-quinazolin-1-yl]acetamide
CID 134413594
7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414133
6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylpyrrolidin-3-yl)-3H-isoindole-4-carboxamide
CID 134413141
2-(5-methyl-1H-indazol-4-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydro-2,6-naphthyridine-1,7-dione
CID 135272538
5-(5-methyl-1H-indazol-4-yl)-1-(1-prop-2-enoylazetidin-3-yl)-6,7-dihydroimidazo[4,5-c]pyridin-4-one
CID 135272597
1-[3-[3-(5-methyl-1H-indazol-4-yl)isoquinolin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 135271257
5-(5-methyl-1H-indazol-4-yl)-1-(1-prop-2-enoylazetidin-3-yl)imidazo[4,5-c]pyridin-4-one
CID 135272455
1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 135274881
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 161352102

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 135280443) is 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2cc(F)c3cc(-c4c(C)ccc5[nH]ncc45)ccc32)C1.
What is the InChIKey of 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is DEQVUKIBUXCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-3-21(28)26-10-15(11-26)27-12-18(23)16-8-14(5-7-20(16)27)22-13(2)4-6-19-17(22)9-24-25-19/h3-9,12,15H,1,10-11H2,2H3,(H,24,25).
What are the key properties of 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 374.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-fluoro-5-(5-methyl-1H-indazol-4-yl)indol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).