3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

C26H20FN5O — CID 137088656

IUPAC3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1
InChIInChI=1S/C26H20FN5O/c1-32-14-17(13-28-32)15-6-7-24-22(10-15)26(31-30-24)25-12-21-20(4-3-5-23(21)29-25)16-8-18(27)11-19(9-16)33-2/h3-14,29H,1-2H3,(H,30,31)
InChIKeyKRKJRNWMVNXFNY-UHFFFAOYSA-N
MW437.48 g/mol
LogP5.93
Rot. Bonds4

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (PubChem CID 137088656) has the molecular formula C26H20FN5O and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
PubChem CID137088656
Molecular FormulaC26H20FN5O
Molecular Weight437.48 g/mol
Exact Mass437.17
IUPAC Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1
InChIInChI=1S/C26H20FN5O/c1-32-14-17(13-28-32)15-6-7-24-22(10-15)26(31-30-24)25-12-21-20(4-3-5-23(21)29-25)16-8-18(27)11-19(9-16)33-2/h3-14,29H,1-2H3,(H,30,31)
InChIKeyKRKJRNWMVNXFNY-UHFFFAOYSA-N
XLogP5.93
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (CID 137088656) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.
What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
The InChIKey is KRKJRNWMVNXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O/c1-32-14-17(13-28-32)15-6-7-24-22(10-15)26(31-30-24)25-12-21-20(4-3-5-23(21)29-25)16-8-18(27)11-19(9-16)33-2/h3-14,29H,1-2H3,(H,30,31).
What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?
3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole has a molecular weight of 437.48 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole is sourced from PubChem (CID 137088656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).