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

C38H35FN6O — CID 137115264

IUPAC2-[3-[2-[5-[5-[(benzylamino)methyl]-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(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C38H35FN6O/c1-45(2)13-14-46-31-17-28(16-30(39)19-31)32-9-6-10-35-33(32)20-37(42-35)38-34-18-27(11-12-36(34)43-44-38)29-15-26(23-41-24-29)22-40-21-25-7-4-3-5-8-25/h3-12,15-20,23-24,40,42H,13-14,21-22H2,1-2H3,(H,43,44)
InChIKeyWILBWNNRDDWNCD-UHFFFAOYSA-N
MW610.74 g/mol
LogP7.81
Rot. Bonds11

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

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137115264) has the molecular formula C38H35FN6O and a molecular weight of 610.74 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID137115264
Molecular FormulaC38H35FN6O
Molecular Weight610.74 g/mol
Exact Mass610.29
IUPAC Name2-[3-[2-[5-[5-[(benzylamino)methyl]-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(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C38H35FN6O/c1-45(2)13-14-46-31-17-28(16-30(39)19-31)32-9-6-10-35-33(32)20-37(42-35)38-34-18-27(11-12-36(34)43-44-38)29-15-26(23-41-24-29)22-40-21-25-7-4-3-5-8-25/h3-12,15-20,23-24,40,42H,13-14,21-22H2,1-2H3,(H,43,44)
InChIKeyWILBWNNRDDWNCD-UHFFFAOYSA-N
XLogP7.81
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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
5-{5-[(2S)-2-amino-3-(4-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731662

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137115264) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-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-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[2-[5-[5-[(benzylamino)methyl]-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(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is WILBWNNRDDWNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN6O/c1-45(2)13-14-46-31-17-28(16-30(39)19-31)32-9-6-10-35-33(32)20-37(42-35)38-34-18-27(11-12-36(34)43-44-38)29-15-26(23-41-24-29)22-40-21-25-7-4-3-5-8-25/h3-12,15-20,23-24,40,42H,13-14,21-22H2,1-2H3,(H,43,44).
What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 610.74 g/mol, XLogP of 7.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137115264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).