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

C32H28FN5O — CID 137115364

IUPAC3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C32H28FN5O/c33-24-12-22(13-25(39)15-24)26-5-4-6-29-27(26)16-31(35-29)32-28-14-21(7-8-30(28)36-37-32)23-11-20(17-34-18-23)19-38-9-2-1-3-10-38/h4-8,11-18,35,39H,1-3,9-10,19H2,(H,36,37)
InChIKeyXDFAYLCQVUJUEX-UHFFFAOYSA-N
MW517.61 g/mol
LogP7.27
Rot. Bonds5

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

3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol (PubChem CID 137115364) has the molecular formula C32H28FN5O and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
PubChem CID137115364
Molecular FormulaC32H28FN5O
Molecular Weight517.61 g/mol
Exact Mass517.23
IUPAC Name3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C32H28FN5O/c33-24-12-22(13-25(39)15-24)26-5-4-6-29-27(26)16-31(35-29)32-28-14-21(7-8-30(28)36-37-32)23-11-20(17-34-18-23)19-38-9-2-1-3-10-38/h4-8,11-18,35,39H,1-3,9-10,19H2,(H,36,37)
InChIKeyXDFAYLCQVUJUEX-UHFFFAOYSA-N
XLogP7.27
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol (CID 137115364) is 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?
The InChIKey is XDFAYLCQVUJUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O/c33-24-12-22(13-25(39)15-24)26-5-4-6-29-27(26)16-31(35-29)32-28-14-21(7-8-30(28)36-37-32)23-11-20(17-34-18-23)19-38-9-2-1-3-10-38/h4-8,11-18,35,39H,1-3,9-10,19H2,(H,36,37).
What are the key properties of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol?
3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol has a molecular weight of 517.61 g/mol, XLogP of 7.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenol is sourced from PubChem (CID 137115364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).