3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole

C37H37FN6O2 — CID 137115731

IUPAC3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C37H37FN6O2/c38-27-16-25(17-29(20-27)45-15-14-44-12-1-2-13-44)31-4-3-5-34-32(31)21-36(41-34)37-33-19-24(6-7-35(33)42-43-37)26-18-30(23-40-22-26)46-28-8-10-39-11-9-28/h3-7,16-23,28,39,41H,1-2,8-15H2,(H,42,43)
InChIKeyQSHYPZNJOXRIRB-UHFFFAOYSA-N
MW616.74 g/mol
LogP7.18
Rot. Bonds9

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole (PubChem CID 137115731) has the molecular formula C37H37FN6O2 and a molecular weight of 616.74 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
PubChem CID137115731
Molecular FormulaC37H37FN6O2
Molecular Weight616.74 g/mol
Exact Mass616.30
IUPAC Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C37H37FN6O2/c38-27-16-25(17-29(20-27)45-15-14-44-12-1-2-13-44)31-4-3-5-34-32(31)21-36(41-34)37-33-19-24(6-7-35(33)42-43-37)26-18-30(23-40-22-26)46-28-8-10-39-11-9-28/h3-7,16-23,28,39,41H,1-2,8-15H2,(H,42,43)
InChIKeyQSHYPZNJOXRIRB-UHFFFAOYSA-N
XLogP7.18
TPSA91.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole (CID 137115731) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole.
What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
The InChIKey is QSHYPZNJOXRIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O2/c38-27-16-25(17-29(20-27)45-15-14-44-12-1-2-13-44)31-4-3-5-34-32(31)21-36(41-34)37-33-19-24(6-7-35(33)42-43-37)26-18-30(23-40-22-26)46-28-8-10-39-11-9-28/h3-7,16-23,28,39,41H,1-2,8-15H2,(H,42,43).
What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole?
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole has a molecular weight of 616.74 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137115731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).