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

C33H30FN5O — CID 137115795

IUPAC3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H30FN5O/c1-40-26-14-23(13-25(34)16-26)27-6-5-7-30-28(27)17-32(36-30)33-29-15-22(8-9-31(29)37-38-33)24-12-21(18-35-19-24)20-39-10-3-2-4-11-39/h5-9,12-19,36H,2-4,10-11,20H2,1H3,(H,37,38)
InChIKeyABGSQNDFODKTHX-UHFFFAOYSA-N
MW531.64 g/mol
LogP7.57
Rot. Bonds6

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

3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 137115795) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID137115795
Molecular FormulaC33H30FN5O
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC Name3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H30FN5O/c1-40-26-14-23(13-25(34)16-26)27-6-5-7-30-28(27)17-32(36-30)33-29-15-22(8-9-31(29)37-38-33)24-12-21(18-35-19-24)20-39-10-3-2-4-11-39/h5-9,12-19,36H,2-4,10-11,20H2,1H3,(H,37,38)
InChIKeyABGSQNDFODKTHX-UHFFFAOYSA-N
XLogP7.57
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 57.57
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-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 137115795) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is ABGSQNDFODKTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O/c1-40-26-14-23(13-25(34)16-26)27-6-5-7-30-28(27)17-32(36-30)33-29-15-22(8-9-31(29)37-38-33)24-12-21(18-35-19-24)20-39-10-3-2-4-11-39/h5-9,12-19,36H,2-4,10-11,20H2,1H3,(H,37,38).
What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 531.64 g/mol, XLogP of 7.57, 6 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-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137115795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).