2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C36H36FN5O2 — CID 137115949

IUPAC2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H36FN5O2/c1-42(2)13-14-43-28-16-24(15-26(37)19-28)30-9-6-10-33-31(30)20-35(39-33)36-32-18-23(11-12-34(32)40-41-36)25-17-29(22-38-21-25)44-27-7-4-3-5-8-27/h6,9-12,15-22,27,39H,3-5,7-8,13-14H2,1-2H3,(H,40,41)
InChIKeyXKUJHFZYIJQEBE-UHFFFAOYSA-N
MW589.72 g/mol
LogP8.23
Rot. Bonds9

About 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137115949) has the molecular formula C36H36FN5O2 and a molecular weight of 589.72 g/mol. Its IUPAC name is 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137115949
Molecular FormulaC36H36FN5O2
Molecular Weight589.72 g/mol
Exact Mass589.29
IUPAC Name2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H36FN5O2/c1-42(2)13-14-43-28-16-24(15-26(37)19-28)30-9-6-10-33-31(30)20-35(39-33)36-32-18-23(11-12-34(32)40-41-36)25-17-29(22-38-21-25)44-27-7-4-3-5-8-27/h6,9-12,15-22,27,39H,3-5,7-8,13-14H2,1-2H3,(H,40,41)
InChIKeyXKUJHFZYIJQEBE-UHFFFAOYSA-N
XLogP8.23
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

A-443654
CID 10172943
A-674563
CID 11314340
5-{5-[(2S)-2-amino-3-(3-iodophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16733025
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-chloro-1H-indazole
CID 23647431
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
5-{5-[(2S)-2-amino-3-(5-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731499
5-{5-[(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731501
5-{5-[(2S)-2-amino-3-[2-(trifluoromethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731503
5-{5-[(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731505
5-{5-[(2S)-2-amino-3-(3-phenylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731507

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137115949) is 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is XKUJHFZYIJQEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O2/c1-42(2)13-14-43-28-16-24(15-26(37)19-28)30-9-6-10-33-31(30)20-35(39-33)36-32-18-23(11-12-34(32)40-41-36)25-17-29(22-38-21-25)44-27-7-4-3-5-8-27/h6,9-12,15-22,27,39H,3-5,7-8,13-14H2,1-2H3,(H,40,41).
What are the key properties of 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 589.72 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137115949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).