2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

C37H32FN5O2 — CID 137115595

IUPAC2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C37H32FN5O2/c1-43(2)13-14-44-29-16-26(15-28(38)19-29)31-9-6-10-34-32(31)20-36(40-34)37-33-18-25(11-12-35(33)41-42-37)27-17-30(22-39-21-27)45-23-24-7-4-3-5-8-24/h3-12,15-22,40H,13-14,23H2,1-2H3,(H,41,42)
InChIKeySTNIQXAVNOYHPL-UHFFFAOYSA-N
MW597.69 g/mol
LogP8.10
Rot. Bonds10

About 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137115595) has the molecular formula C37H32FN5O2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137115595
Molecular FormulaC37H32FN5O2
Molecular Weight597.69 g/mol
Exact Mass597.25
IUPAC Name2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C37H32FN5O2/c1-43(2)13-14-44-29-16-26(15-28(38)19-29)31-9-6-10-34-32(31)20-36(40-34)37-33-18-25(11-12-35(33)41-42-37)27-17-30(22-39-21-27)45-23-24-7-4-3-5-8-24/h3-12,15-22,40H,13-14,23H2,1-2H3,(H,41,42)
InChIKeySTNIQXAVNOYHPL-UHFFFAOYSA-N
XLogP8.10
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137115595) is 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is STNIQXAVNOYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN5O2/c1-43(2)13-14-44-29-16-26(15-28(38)19-29)31-9-6-10-34-32(31)20-36(40-34)37-33-18-25(11-12-35(33)41-42-37)27-17-30(22-39-21-27)45-23-24-7-4-3-5-8-24/h3-12,15-22,40H,13-14,23H2,1-2H3,(H,41,42).
What are the key properties of 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 597.69 g/mol, XLogP of 8.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137115595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).