5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C25H22FN3O3 — CID 139388328

IUPAC5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CNCc2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc2c1COC2=O
InChIInChI=1S/C25H22FN3O3/c1-15-20(7-8-21-22(15)14-32-25(21)31)24(30)13-27-11-16-2-9-23-17(10-16)12-28-29(23)19-5-3-18(26)4-6-19/h2-10,12,24,27,30H,11,13-14H2,1H3
InChIKeyCIGPSQDJXSCNOH-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.97
Rot. Bonds6

About 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 139388328) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID139388328
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CNCc2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc2c1COC2=O
InChIInChI=1S/C25H22FN3O3/c1-15-20(7-8-21-22(15)14-32-25(21)31)24(30)13-27-11-16-2-9-23-17(10-16)12-28-29(23)19-5-3-18(26)4-6-19/h2-10,12,24,27,30H,11,13-14H2,1H3
InChIKeyCIGPSQDJXSCNOH-UHFFFAOYSA-N
XLogP3.97
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 139388328) is 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CNCc2ccc3c(cnn3-c3ccc(F)cc3)c2)ccc2c1COC2=O.
What is the InChIKey of 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is CIGPSQDJXSCNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-15-20(7-8-21-22(15)14-32-25(21)31)24(30)13-27-11-16-2-9-23-17(10-16)12-28-29(23)19-5-3-18(26)4-6-19/h2-10,12,24,27,30H,11,13-14H2,1H3.
What are the key properties of 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 431.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(4-fluorophenyl)indazol-5-yl]methylamino]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 139388328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).